2-[(6,7-dimethyl-2-oxochromene-3-carbonyl)amino]benzoic acid

C19H15NO5 — CID 89114835

IUPAC2-[(6,7-dimethyl-2-oxochromene-3-carbonyl)amino]benzoic acid
SMILESCc1cc2cc(C(=O)Nc3ccccc3C(=O)O)c(=O)oc2cc1C
InChIInChI=1S/C19H15NO5/c1-10-7-12-9-14(19(24)25-16(12)8-11(10)2)17(21)20-15-6-4-3-5-13(15)18(22)23/h3-9H,1-2H3,(H,20,21)(H,22,23)
InChIKeyPBAPWSNDZDXARP-UHFFFAOYSA-N
MW337.33 g/mol
LogP3.36
Rot. Bonds3

About 2-[(6,7-dimethyl-2-oxochromene-3-carbonyl)amino]benzoic acid

2-[(6,7-dimethyl-2-oxochromene-3-carbonyl)amino]benzoic acid (PubChem CID 89114835) has the molecular formula C19H15NO5 and a molecular weight of 337.33 g/mol. Its IUPAC name is 2-[(6,7-dimethyl-2-oxochromene-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(6,7-dimethyl-2-oxochromene-3-carbonyl)amino]benzoic acid
PubChem CID89114835
Molecular FormulaC19H15NO5
Molecular Weight337.33 g/mol
Exact Mass337.10
IUPAC Name2-[(6,7-dimethyl-2-oxochromene-3-carbonyl)amino]benzoic acid
SMILESCc1cc2cc(C(=O)Nc3ccccc3C(=O)O)c(=O)oc2cc1C
InChIInChI=1S/C19H15NO5/c1-10-7-12-9-14(19(24)25-16(12)8-11(10)2)17(21)20-15-6-4-3-5-13(15)18(22)23/h3-9H,1-2H3,(H,20,21)(H,22,23)
InChIKeyPBAPWSNDZDXARP-UHFFFAOYSA-N
XLogP3.36
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-carbamoyl-2-methylphenyl)-2-oxochromene-3-carboxamide
CID 34584567
N-[2-(diethylcarbamoyl)phenyl]-2-oxochromene-3-carboxamide
CID 86835457
2-[[(Z)-3-(2-oxochromen-3-yl)but-2-enoyl]amino]benzoic acid
CID 22724800
6-chloro-N-(2,3-dimethylphenyl)-2-oxochromene-3-carboxamide
CID 2987293
2-oxobenzo[g]chromene-3-carboxylic acid
CID 11345462
methyl 2-[(7-ethoxy-2-oxochromene-3-carbonyl)amino]benzoate
CID 5262911
7-hydroxy-6-methoxy-2-oxo-N-phenylchromene-3-carboxamide
CID 156695952
2-[(3-chloro-4-methylbenzoyl)amino]benzoic acid
CID 63194782
2-[(2,6-dimethylbenzoyl)amino]benzoic acid
CID 107999955
N-(2,6-dimethylphenyl)-6-methyl-2-oxochromene-3-carboxamide
CID 100794377
2-hydroxy-3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]benzoic acid
CID 66485426
2-[[2-(methylamino)benzoyl]amino]benzoic acid
CID 12819847

Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-dimethyl-2-oxochromene-3-carbonyl)amino]benzoic acid?
The IUPAC name of 2-[(6,7-dimethyl-2-oxochromene-3-carbonyl)amino]benzoic acid (CID 89114835) is 2-[(6,7-dimethyl-2-oxochromene-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-[(6,7-dimethyl-2-oxochromene-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-[(6,7-dimethyl-2-oxochromene-3-carbonyl)amino]benzoic acid is Cc1cc2cc(C(=O)Nc3ccccc3C(=O)O)c(=O)oc2cc1C.
What is the InChIKey of 2-[(6,7-dimethyl-2-oxochromene-3-carbonyl)amino]benzoic acid?
The InChIKey is PBAPWSNDZDXARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO5/c1-10-7-12-9-14(19(24)25-16(12)8-11(10)2)17(21)20-15-6-4-3-5-13(15)18(22)23/h3-9H,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-[(6,7-dimethyl-2-oxochromene-3-carbonyl)amino]benzoic acid?
2-[(6,7-dimethyl-2-oxochromene-3-carbonyl)amino]benzoic acid has a molecular weight of 337.33 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,7-dimethyl-2-oxochromene-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 89114835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).