4-oxo-4aH-quinazoline-7-carboxylic acid

C9H6N2O3 — CID 76844855

IUPAC4-oxo-4aH-quinazoline-7-carboxylic acid
SMILESO=C(O)C1=CC2=NC=NC(=O)C2C=C1
InChIInChI=1S/C9H6N2O3/c12-8-6-2-1-5(9(13)14)3-7(6)10-4-11-8/h1-4,6H,(H,13,14)
InChIKeyLWUPUSKVKHSLOH-UHFFFAOYSA-N
MW190.16 g/mol
LogP0.19
Rot. Bonds1

About 4-oxo-4aH-quinazoline-7-carboxylic acid

4-oxo-4aH-quinazoline-7-carboxylic acid (PubChem CID 76844855) has the molecular formula C9H6N2O3 and a molecular weight of 190.16 g/mol. Its IUPAC name is 4-oxo-4aH-quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name4-oxo-4aH-quinazoline-7-carboxylic acid
PubChem CID76844855
Molecular FormulaC9H6N2O3
Molecular Weight190.16 g/mol
Exact Mass190.04
IUPAC Name4-oxo-4aH-quinazoline-7-carboxylic acid
SMILESO=C(O)C1=CC2=NC=NC(=O)C2C=C1
InChIInChI=1S/C9H6N2O3/c12-8-6-2-1-5(9(13)14)3-7(6)10-4-11-8/h1-4,6H,(H,13,14)
InChIKeyLWUPUSKVKHSLOH-UHFFFAOYSA-N
XLogP0.19
TPSA79.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-oxo-6aH-phenanthridine-3-carboxylic acid
CID 118009871
5-oxo-4aH-benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 118009873
2H-quinazolin-2-ide-6-carboxylic acid;yttrium
CID 57603110
2-oxo-3H-quinoline-7-carboxylic acid
CID 152026221
4-Butanoylimino-3-methylcyclohexa-1,5-diene-1-carboxylic acid
CID 175352820
4-oxo-6H-quinazoline-6-carboxylic acid
CID 71303409
methyl 4-oxo-4aH-quinazoline-7-carboxylate
CID 71304419
4-oxo-4aH-quinazoline-6-carboxylic acid
CID 71650412
2-oxo-4aH-quinoline-6-carboxylic acid
CID 72208352
2-oxo-4aH-quinoline-7-carboxylic acid
CID 73198806
6-chloro-4-oxo-4aH-quinazoline-7-carboxylic acid
CID 76026741
7-(hydroxymethyl)-4aH-quinazolin-4-one
CID 76651581

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4aH-quinazoline-7-carboxylic acid?
The IUPAC name of 4-oxo-4aH-quinazoline-7-carboxylic acid (CID 76844855) is 4-oxo-4aH-quinazoline-7-carboxylic acid.
What is the SMILES notation for 4-oxo-4aH-quinazoline-7-carboxylic acid?
The canonical SMILES for 4-oxo-4aH-quinazoline-7-carboxylic acid is O=C(O)C1=CC2=NC=NC(=O)C2C=C1.
What is the InChIKey of 4-oxo-4aH-quinazoline-7-carboxylic acid?
The InChIKey is LWUPUSKVKHSLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O3/c12-8-6-2-1-5(9(13)14)3-7(6)10-4-11-8/h1-4,6H,(H,13,14).
What are the key properties of 4-oxo-4aH-quinazoline-7-carboxylic acid?
4-oxo-4aH-quinazoline-7-carboxylic acid has a molecular weight of 190.16 g/mol, XLogP of 0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4aH-quinazoline-7-carboxylic acid is sourced from PubChem (CID 76844855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).