4-(5-amino-4-oxochromen-2-yl)benzoic acid

C16H11NO4 — CID 10636519

IUPAC4-(5-amino-4-oxochromen-2-yl)benzoic acid
SMILESNc1cccc2oc(-c3ccc(C(=O)O)cc3)cc(=O)c12
InChIInChI=1S/C16H11NO4/c17-11-2-1-3-13-15(11)12(18)8-14(21-13)9-4-6-10(7-5-9)16(19)20/h1-8H,17H2,(H,19,20)
InChIKeyKJZSRBCWNIPDQX-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.74
Rot. Bonds2

About 4-(5-amino-4-oxochromen-2-yl)benzoic acid

4-(5-amino-4-oxochromen-2-yl)benzoic acid (PubChem CID 10636519) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is 4-(5-amino-4-oxochromen-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-amino-4-oxochromen-2-yl)benzoic acid
PubChem CID10636519
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name4-(5-amino-4-oxochromen-2-yl)benzoic acid
SMILESNc1cccc2oc(-c3ccc(C(=O)O)cc3)cc(=O)c12
InChIInChI=1S/C16H11NO4/c17-11-2-1-3-13-15(11)12(18)8-14(21-13)9-4-6-10(7-5-9)16(19)20/h1-8H,17H2,(H,19,20)
InChIKeyKJZSRBCWNIPDQX-UHFFFAOYSA-N
XLogP2.74
TPSA93.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(4-amino-3-hydroxyphenyl)chromen-4-one
CID 54435268
5-amino-2-[4-(dimethylamino)phenyl]chromen-4-one
CID 10564703
5-amino-2-(3,5-dihydroxyphenyl)chromen-4-one
CID 14885021
4-(8-chloro-4-oxochromen-2-yl)benzoic acid
CID 82043700
methyl 4-(5-hydroxy-4-oxochromen-2-yl)benzoate
CID 73350464
CID 172853606
CID 172853606
N-[2-(5-amino-4-oxochromen-2-yl)phenyl]acetamide
CID 70365465
4-(7-tert-butyl-4-oxochromen-2-yl)benzoic acid
CID 14052601
2,5-diphenylchromen-4-one
CID 71424268
2-(4-acetylphenyl)chromen-4-one
CID 66553887
4-[5-(4-methyl-1-benzofuran-2-yl)furan-2-yl]benzoic acid
CID 21186081
5,7-dihydroxy-2-phenylchromen-4-one;5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 69450862

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-4-oxochromen-2-yl)benzoic acid?
The IUPAC name of 4-(5-amino-4-oxochromen-2-yl)benzoic acid (CID 10636519) is 4-(5-amino-4-oxochromen-2-yl)benzoic acid.
What is the SMILES notation for 4-(5-amino-4-oxochromen-2-yl)benzoic acid?
The canonical SMILES for 4-(5-amino-4-oxochromen-2-yl)benzoic acid is Nc1cccc2oc(-c3ccc(C(=O)O)cc3)cc(=O)c12.
What is the InChIKey of 4-(5-amino-4-oxochromen-2-yl)benzoic acid?
The InChIKey is KJZSRBCWNIPDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4/c17-11-2-1-3-13-15(11)12(18)8-14(21-13)9-4-6-10(7-5-9)16(19)20/h1-8H,17H2,(H,19,20).
What are the key properties of 4-(5-amino-4-oxochromen-2-yl)benzoic acid?
4-(5-amino-4-oxochromen-2-yl)benzoic acid has a molecular weight of 281.27 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-4-oxochromen-2-yl)benzoic acid is sourced from PubChem (CID 10636519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).