1H-pyrrolo[1,2-a]quinazoline-3a-carboxylic acid

C12H10N2O2 — CID 172754802

IUPAC1H-pyrrolo[1,2-a]quinazoline-3a-carboxylic acid
SMILESO=C(O)C12C=CCN1c1ccccc1C=N2
InChIInChI=1S/C12H10N2O2/c15-11(16)12-6-3-7-14(12)10-5-2-1-4-9(10)8-13-12/h1-6,8H,7H2,(H,15,16)
InChIKeyKWIDGNLCZLKYHA-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.28
Rot. Bonds1

About 1H-pyrrolo[1,2-a]quinazoline-3a-carboxylic acid

1H-pyrrolo[1,2-a]quinazoline-3a-carboxylic acid (PubChem CID 172754802) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 1H-pyrrolo[1,2-a]quinazoline-3a-carboxylic acid.

Molecular Properties

Compound Name1H-pyrrolo[1,2-a]quinazoline-3a-carboxylic acid
PubChem CID172754802
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name1H-pyrrolo[1,2-a]quinazoline-3a-carboxylic acid
SMILESO=C(O)C12C=CCN1c1ccccc1C=N2
InChIInChI=1S/C12H10N2O2/c15-11(16)12-6-3-7-14(12)10-5-2-1-4-9(10)8-13-12/h1-6,8H,7H2,(H,15,16)
InChIKeyKWIDGNLCZLKYHA-UHFFFAOYSA-N
XLogP1.28
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 123660879
2-methyl-2-(2H-quinazolin-1-yl)piperidine-1-carboxylic acid
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2-(2H-quinazolin-1-yl)acetic acid
CID 70142310
N-(2H-quinazolin-1-yl)benzamide
CID 118050491
1-benzoyl-5-methyl-2H-pyrrole-5-carboxylic acid
CID 5459687
(3S)-2-oxo-1-phenyl-3H-1,4-benzodiazepine-3-carboxamide
CID 68856592
benzo[b][1]benzazepin-11-yl(phenyl)methanone
CID 571066
1H-pyrrolo[1,2-a][1,4]benzodiazepine-2-carboxamide
CID 154629735
1-hydroxyisoindole-1-carbaldehyde
CID 175043171
benzo[b][1]benzazepine-11-carbonylazanium bromide
CID 139146710
2-(2H-quinolin-1-yl)acetic acid;sulfuric acid
CID 175129650
3-(1,4-benzodiazepin-1-yl)propanoic acid
CID 174448825

Frequently Asked Questions

What is the IUPAC name of 1H-pyrrolo[1,2-a]quinazoline-3a-carboxylic acid?
The IUPAC name of 1H-pyrrolo[1,2-a]quinazoline-3a-carboxylic acid (CID 172754802) is 1H-pyrrolo[1,2-a]quinazoline-3a-carboxylic acid.
What is the SMILES notation for 1H-pyrrolo[1,2-a]quinazoline-3a-carboxylic acid?
The canonical SMILES for 1H-pyrrolo[1,2-a]quinazoline-3a-carboxylic acid is O=C(O)C12C=CCN1c1ccccc1C=N2.
What is the InChIKey of 1H-pyrrolo[1,2-a]quinazoline-3a-carboxylic acid?
The InChIKey is KWIDGNLCZLKYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c15-11(16)12-6-3-7-14(12)10-5-2-1-4-9(10)8-13-12/h1-6,8H,7H2,(H,15,16).
What are the key properties of 1H-pyrrolo[1,2-a]quinazoline-3a-carboxylic acid?
1H-pyrrolo[1,2-a]quinazoline-3a-carboxylic acid has a molecular weight of 214.22 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrolo[1,2-a]quinazoline-3a-carboxylic acid is sourced from PubChem (CID 172754802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).