2-amino-3-(4-oxo-3H-quinazolin-2-yl)benzoic acid

C15H11N3O3 — CID 162513899

IUPAC2-amino-3-(4-oxo-3H-quinazolin-2-yl)benzoic acid
SMILESNc1c(C(=O)O)cccc1-c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C15H11N3O3/c16-12-9(5-3-6-10(12)15(20)21)13-17-11-7-2-1-4-8(11)14(19)18-13/h1-7H,16H2,(H,20,21)(H,17,18,19)
InChIKeyBKACHDUZRCWEEY-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.87
Rot. Bonds2

About 2-amino-3-(4-oxo-3H-quinazolin-2-yl)benzoic acid

2-amino-3-(4-oxo-3H-quinazolin-2-yl)benzoic acid (PubChem CID 162513899) has the molecular formula C15H11N3O3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-amino-3-(4-oxo-3H-quinazolin-2-yl)benzoic acid.

Molecular Properties

Compound Name2-amino-3-(4-oxo-3H-quinazolin-2-yl)benzoic acid
PubChem CID162513899
Molecular FormulaC15H11N3O3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Name2-amino-3-(4-oxo-3H-quinazolin-2-yl)benzoic acid
SMILESNc1c(C(=O)O)cccc1-c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C15H11N3O3/c16-12-9(5-3-6-10(12)15(20)21)13-17-11-7-2-1-4-8(11)14(19)18-13/h1-7H,16H2,(H,20,21)(H,17,18,19)
InChIKeyBKACHDUZRCWEEY-UHFFFAOYSA-N
XLogP1.87
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-naphthalen-1-yl-3H-quinazolin-4-one
CID 135437423
3-fluoro-2-(4-oxo-3H-quinazolin-2-yl)benzoic acid
CID 168553324
2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251
2-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-3H-quinazolin-4-one
CID 168553277
2-(3-chloro-2-fluorophenyl)-3H-quinazolin-4-one
CID 168511648
2-(1H-indol-4-yl)-3H-quinazolin-4-one
CID 168550804
2-[2-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
CID 135597700
4-hydrazinyl-N-[2-(4-oxo-3H-quinazolin-2-yl)phenyl]benzamide
CID 135794633
2-(2-cyclopropylphenyl)-3H-quinazolin-4-one
CID 168551670
4-chloro-N-[2-(4-oxo-3H-quinazolin-2-yl)phenyl]benzamide
CID 135995875
2-[2-(trifluoromethyl)-1H-benzimidazol-4-yl]-3H-quinazolin-4-one
CID 168553191
4-hydroxy-3-(4-oxo-3H-quinazolin-2-yl)benzohydrazide
CID 135794634

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-oxo-3H-quinazolin-2-yl)benzoic acid?
The IUPAC name of 2-amino-3-(4-oxo-3H-quinazolin-2-yl)benzoic acid (CID 162513899) is 2-amino-3-(4-oxo-3H-quinazolin-2-yl)benzoic acid.
What is the SMILES notation for 2-amino-3-(4-oxo-3H-quinazolin-2-yl)benzoic acid?
The canonical SMILES for 2-amino-3-(4-oxo-3H-quinazolin-2-yl)benzoic acid is Nc1c(C(=O)O)cccc1-c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-amino-3-(4-oxo-3H-quinazolin-2-yl)benzoic acid?
The InChIKey is BKACHDUZRCWEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3/c16-12-9(5-3-6-10(12)15(20)21)13-17-11-7-2-1-4-8(11)14(19)18-13/h1-7H,16H2,(H,20,21)(H,17,18,19).
What are the key properties of 2-amino-3-(4-oxo-3H-quinazolin-2-yl)benzoic acid?
2-amino-3-(4-oxo-3H-quinazolin-2-yl)benzoic acid has a molecular weight of 281.27 g/mol, XLogP of 1.87, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-oxo-3H-quinazolin-2-yl)benzoic acid is sourced from PubChem (CID 162513899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).