2-[(6,7-dihydroxy-2-oxochromen-4-yl)methylamino]benzoic acid

C17H13NO6 — CID 54047991

IUPAC2-[(6,7-dihydroxy-2-oxochromen-4-yl)methylamino]benzoic acid
SMILESO=C(O)c1ccccc1NCc1cc(=O)oc2cc(O)c(O)cc12
InChIInChI=1S/C17H13NO6/c19-13-6-11-9(5-16(21)24-15(11)7-14(13)20)8-18-12-4-2-1-3-10(12)17(22)23/h1-7,18-20H,8H2,(H,22,23)
InChIKeyLQWYBACAWVJINV-UHFFFAOYSA-N
MW327.29 g/mol
LogP2.51
Rot. Bonds4

About 2-[(6,7-dihydroxy-2-oxochromen-4-yl)methylamino]benzoic acid

2-[(6,7-dihydroxy-2-oxochromen-4-yl)methylamino]benzoic acid (PubChem CID 54047991) has the molecular formula C17H13NO6 and a molecular weight of 327.29 g/mol. Its IUPAC name is 2-[(6,7-dihydroxy-2-oxochromen-4-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-[(6,7-dihydroxy-2-oxochromen-4-yl)methylamino]benzoic acid
PubChem CID54047991
Molecular FormulaC17H13NO6
Molecular Weight327.29 g/mol
Exact Mass327.07
IUPAC Name2-[(6,7-dihydroxy-2-oxochromen-4-yl)methylamino]benzoic acid
SMILESO=C(O)c1ccccc1NCc1cc(=O)oc2cc(O)c(O)cc12
InChIInChI=1S/C17H13NO6/c19-13-6-11-9(5-16(21)24-15(11)7-14(13)20)8-18-12-4-2-1-3-10(12)17(22)23/h1-7,18-20H,8H2,(H,22,23)
InChIKeyLQWYBACAWVJINV-UHFFFAOYSA-N
XLogP2.51
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-[(6,7-dimethyl-2-oxochromen-4-yl)methylamino]benzamide
CID 9347720
2-[(7-ethyl-2-oxochromen-4-yl)methylamino]-N-phenylbenzamide
CID 9347721
2-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzoic acid
CID 43774575
2-[(2-bromophenyl)methylamino]benzoic acid
CID 43139537
4-[[2-(3-hydroxypiperidine-1-carbonyl)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 60536693
2-[(3-chloro-2-hydroxyphenyl)methylamino]benzoic acid
CID 112606376
2-[[5-(carboxymethyl)thiophen-2-yl]methylamino]benzoic acid
CID 82894049
4-[(3-chloroanilino)methyl]-6-hydroxy-7-methylchromen-2-one
CID 3755720
3-[(7,8-dimethyl-2-oxochromen-4-yl)methylamino]-2-methylbenzamide
CID 60537644
2-[(2-cyanophenyl)methylamino]benzoic acid
CID 107935866
2-[(2-bromo-5-chlorophenyl)methylamino]benzoic acid
CID 66159480
6-ethyl-7-hydroxy-4-[[[(2R)-2-phenylbutyl]amino]methyl]chromen-2-one
CID 8750080

Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-dihydroxy-2-oxochromen-4-yl)methylamino]benzoic acid?
The IUPAC name of 2-[(6,7-dihydroxy-2-oxochromen-4-yl)methylamino]benzoic acid (CID 54047991) is 2-[(6,7-dihydroxy-2-oxochromen-4-yl)methylamino]benzoic acid.
What is the SMILES notation for 2-[(6,7-dihydroxy-2-oxochromen-4-yl)methylamino]benzoic acid?
The canonical SMILES for 2-[(6,7-dihydroxy-2-oxochromen-4-yl)methylamino]benzoic acid is O=C(O)c1ccccc1NCc1cc(=O)oc2cc(O)c(O)cc12.
What is the InChIKey of 2-[(6,7-dihydroxy-2-oxochromen-4-yl)methylamino]benzoic acid?
The InChIKey is LQWYBACAWVJINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO6/c19-13-6-11-9(5-16(21)24-15(11)7-14(13)20)8-18-12-4-2-1-3-10(12)17(22)23/h1-7,18-20H,8H2,(H,22,23).
What are the key properties of 2-[(6,7-dihydroxy-2-oxochromen-4-yl)methylamino]benzoic acid?
2-[(6,7-dihydroxy-2-oxochromen-4-yl)methylamino]benzoic acid has a molecular weight of 327.29 g/mol, XLogP of 2.51, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,7-dihydroxy-2-oxochromen-4-yl)methylamino]benzoic acid is sourced from PubChem (CID 54047991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).