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  • 9-OXO-1,2,3,9-TETRAHYDRO-PYRROLO[2,1-B]QUINAZOLINE-6-CARBOXYLIC ACID
Name:9-OXO-1,2,3,9-TETRAHYDRO-PYRROLO[2,1-B]QUINAZOLINE-6-CARBOXYLIC ACID
CAS No:55762-24-8

PRODUCT DESCRIPTION

【Name】
9-OXO-1,2,3,9-TETRAHYDRO-PYRROLO[2,1-B]QUINAZOLINE-6-CARBOXYLIC ACID
【Iupac name】
9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
【CAS Registry number】
55762-24-8
【Synonyms】
pyrrolo[2,1-b]quinazoline-6-carboxylic acid, 1,2,3,9-tetrahydro-9-oxo-
【Molecular Formula】
C12H10N2O3 (Products with the same molecular formula)
【Molecular Weight】
0
【Inchi】
InChI=1/C12H10N2O3/c15-11-8-4-3-7(12(16)17)6-9(8)13-10-2-1-5-14(10)11/h3-4,6H,1-2,5H2,(H,16,17)/p-1
【Canonical SMILES】
C1CC2=NC3=C(C=CC(=C3)C(=O)[O-])C(=O)N2C1
【MOL File】
55762-24-8.mol

Chemical and Physical Properties

【Density】
1.55g/cm3
【Boiling Point】
493.7°C at 760 mmHg
【Refractive Index】
1.743
【Flash Point】
252.4°C
【Computed Properties】
Molecular Weight:229.21146 [g/mol]
Molecular Formula:C12H9N2O3-
XLogP3-AA:1.1
H-Bond Donor:0
H-Bond Acceptor:4
Rotatable Bond Count:0
Tautomer Count:5
Exact Mass:229.061317
MonoIsotopic Mass:229.061317
Topological Polar Surface Area:72.8
Heavy Atom Count:17
Formal Charge:-1
Complexity:399
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Anion Count:1
Feature 3D Ring Count:3
Effective Rotor Count:1.6
Conformer Sampling RMSD:0.6
CID Conformer Count:1

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