3-[(3-amino-2-oxochromen-4-yl)amino]benzoate

C16H11N2O4- — CID 4200246

IUPAC3-[(3-amino-2-oxochromen-4-yl)amino]benzoate
SMILESNc1c(Nc2cccc(C(=O)[O-])c2)c2ccccc2oc1=O
InChIInChI=1S/C16H12N2O4/c17-13-14(11-6-1-2-7-12(11)22-16(13)21)18-10-5-3-4-9(8-10)15(19)20/h1-8,18H,17H2,(H,19,20)/p-1
InChIKeyYIBVESIGPXBMPP-UHFFFAOYSA-M
MW295.27 g/mol
LogP1.48
Rot. Bonds3

About 3-[(3-amino-2-oxochromen-4-yl)amino]benzoate

3-[(3-amino-2-oxochromen-4-yl)amino]benzoate (PubChem CID 4200246) has the molecular formula C16H11N2O4- and a molecular weight of 295.27 g/mol. Its IUPAC name is 3-[(3-amino-2-oxochromen-4-yl)amino]benzoate.

Molecular Properties

Compound Name3-[(3-amino-2-oxochromen-4-yl)amino]benzoate
PubChem CID4200246
Molecular FormulaC16H11N2O4-
Molecular Weight295.27 g/mol
Exact Mass295.07
IUPAC Name3-[(3-amino-2-oxochromen-4-yl)amino]benzoate
SMILESNc1c(Nc2cccc(C(=O)[O-])c2)c2ccccc2oc1=O
InChIInChI=1S/C16H12N2O4/c17-13-14(11-6-1-2-7-12(11)22-16(13)21)18-10-5-3-4-9(8-10)15(19)20/h1-8,18H,17H2,(H,19,20)/p-1
InChIKeyYIBVESIGPXBMPP-UHFFFAOYSA-M
XLogP1.48
TPSA108.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(3-amino-2-oxochromen-4-yl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-4-hydrazinylchromen-2-one
CID 158299605
2-(3-carboxylatoanilino)benzoate
CID 36690650
4-anilino-3-phenylchromen-2-one
CID 2785512
dibenzofuran-3-carboxylate
CID 51860493
3-benzoyl-4-hydroxychromen-2-one
CID 135407308
3-amino-4-[[(2R)-butan-2-yl]amino]chromen-2-one
CID 687355
3-amino-4-[3-(4-methylpiperazin-1-yl)propylamino]chromen-2-one
CID 2836885
6-oxobenzo[c]chromene-10-carboxylate
CID 7345130
3-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)benzamide
CID 17393415
1-(3-acetylphenyl)-3-[4-(cyclohexylamino)-2-oxochromen-3-yl]urea
CID 35396881
3-[(5,7-dinitroquinolin-8-yl)amino]benzoate
CID 7233041
bis(benzene-1,3-dicarboxylate);ruthenium(4+)
CID 88500443

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-2-oxochromen-4-yl)amino]benzoate?
The IUPAC name of 3-[(3-amino-2-oxochromen-4-yl)amino]benzoate (CID 4200246) is 3-[(3-amino-2-oxochromen-4-yl)amino]benzoate.
What is the SMILES notation for 3-[(3-amino-2-oxochromen-4-yl)amino]benzoate?
The canonical SMILES for 3-[(3-amino-2-oxochromen-4-yl)amino]benzoate is Nc1c(Nc2cccc(C(=O)[O-])c2)c2ccccc2oc1=O.
What is the InChIKey of 3-[(3-amino-2-oxochromen-4-yl)amino]benzoate?
The InChIKey is YIBVESIGPXBMPP-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12N2O4/c17-13-14(11-6-1-2-7-12(11)22-16(13)21)18-10-5-3-4-9(8-10)15(19)20/h1-8,18H,17H2,(H,19,20)/p-1.
What are the key properties of 3-[(3-amino-2-oxochromen-4-yl)amino]benzoate?
3-[(3-amino-2-oxochromen-4-yl)amino]benzoate has a molecular weight of 295.27 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-2-oxochromen-4-yl)amino]benzoate is sourced from PubChem (CID 4200246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).