2-(2-formyl-4-oxoquinazolin-3-yl)benzoic acid

C16H10N2O4 — CID 86233733

IUPAC2-(2-formyl-4-oxoquinazolin-3-yl)benzoic acid
SMILESO=Cc1nc2ccccc2c(=O)n1-c1ccccc1C(=O)O
InChIInChI=1S/C16H10N2O4/c19-9-14-17-12-7-3-1-5-10(12)15(20)18(14)13-8-4-2-6-11(13)16(21)22/h1-9H,(H,21,22)
InChIKeyMYDICTLXHAOIOJ-UHFFFAOYSA-N
MW294.27 g/mol
LogP1.90
Rot. Bonds3

About 2-(2-formyl-4-oxoquinazolin-3-yl)benzoic acid

2-(2-formyl-4-oxoquinazolin-3-yl)benzoic acid (PubChem CID 86233733) has the molecular formula C16H10N2O4 and a molecular weight of 294.27 g/mol. Its IUPAC name is 2-(2-formyl-4-oxoquinazolin-3-yl)benzoic acid.

Molecular Properties

Compound Name2-(2-formyl-4-oxoquinazolin-3-yl)benzoic acid
PubChem CID86233733
Molecular FormulaC16H10N2O4
Molecular Weight294.27 g/mol
Exact Mass294.06
IUPAC Name2-(2-formyl-4-oxoquinazolin-3-yl)benzoic acid
SMILESO=Cc1nc2ccccc2c(=O)n1-c1ccccc1C(=O)O
InChIInChI=1S/C16H10N2O4/c19-9-14-17-12-7-3-1-5-10(12)15(20)18(14)13-8-4-2-6-11(13)16(21)22/h1-9H,(H,21,22)
InChIKeyMYDICTLXHAOIOJ-UHFFFAOYSA-N
XLogP1.90
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-fluorophenyl)-4-oxoquinazoline-2-carbaldehyde
CID 165126111
CID 131876705
CID 131876705
2-[(E)-2-(4-bromophenyl)ethenyl]-3-(2-hydroxyphenyl)quinazolin-4-one
CID 6306933
2-[(Z)-2-(2-chlorophenyl)ethenyl]-3-(2-hydroxyphenyl)quinazolin-4-one
CID 7334822
3-(2-fluorophenyl)-2-[(Z)-2-(2-fluorophenyl)ethenyl]quinazolin-4-one
CID 20966945
methyl 2-[2-(bromomethyl)-4-oxoquinazolin-3-yl]benzoate
CID 11349298
2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one
CID 135549536
2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-3-(2-hydroxyphenyl)quinazolin-4-one
CID 6074343
4-[2-[(Z)-2-(4-hydroxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
CID 135419107
2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3-(2-hydroxyphenyl)quinazolin-4-one
CID 3749691
3-(2-chlorophenyl)-2-[2-(2,4-dichlorophenyl)ethenyl]quinazolin-4-one
CID 3843780
5-acetyl-6,7-dihydroquinazolino[3,2-a][1,5]benzodiazepin-13-one
CID 139224777

Frequently Asked Questions

What is the IUPAC name of 2-(2-formyl-4-oxoquinazolin-3-yl)benzoic acid?
The IUPAC name of 2-(2-formyl-4-oxoquinazolin-3-yl)benzoic acid (CID 86233733) is 2-(2-formyl-4-oxoquinazolin-3-yl)benzoic acid.
What is the SMILES notation for 2-(2-formyl-4-oxoquinazolin-3-yl)benzoic acid?
The canonical SMILES for 2-(2-formyl-4-oxoquinazolin-3-yl)benzoic acid is O=Cc1nc2ccccc2c(=O)n1-c1ccccc1C(=O)O.
What is the InChIKey of 2-(2-formyl-4-oxoquinazolin-3-yl)benzoic acid?
The InChIKey is MYDICTLXHAOIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O4/c19-9-14-17-12-7-3-1-5-10(12)15(20)18(14)13-8-4-2-6-11(13)16(21)22/h1-9H,(H,21,22).
What are the key properties of 2-(2-formyl-4-oxoquinazolin-3-yl)benzoic acid?
2-(2-formyl-4-oxoquinazolin-3-yl)benzoic acid has a molecular weight of 294.27 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-formyl-4-oxoquinazolin-3-yl)benzoic acid is sourced from PubChem (CID 86233733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).