2-hydroxy-5-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoic acid

C17H11NO6 — CID 135534180

IUPAC2-hydroxy-5-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoic acid
SMILESO=C(O)c1cc(/N=C/c2c(O)c3ccccc3oc2=O)ccc1O
InChIInChI=1S/C17H11NO6/c19-13-6-5-9(7-11(13)16(21)22)18-8-12-15(20)10-3-1-2-4-14(10)24-17(12)23/h1-8,19-20H,(H,21,22)/b18-8+
InChIKeyASMJGNRCSDPZDS-QGMBQPNBSA-N
MW325.28 g/mol
LogP2.65
Rot. Bonds3

About 2-hydroxy-5-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoic acid

2-hydroxy-5-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoic acid (PubChem CID 135534180) has the molecular formula C17H11NO6 and a molecular weight of 325.28 g/mol. Its IUPAC name is 2-hydroxy-5-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoic acid
PubChem CID135534180
Molecular FormulaC17H11NO6
Molecular Weight325.28 g/mol
Exact Mass325.06
IUPAC Name2-hydroxy-5-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoic acid
SMILESO=C(O)c1cc(/N=C/c2c(O)c3ccccc3oc2=O)ccc1O
InChIInChI=1S/C17H11NO6/c19-13-6-5-9(7-11(13)16(21)22)18-8-12-15(20)10-3-1-2-4-14(10)24-17(12)23/h1-8,19-20H,(H,21,22)/b18-8+
InChIKeyASMJGNRCSDPZDS-QGMBQPNBSA-N
XLogP2.65
TPSA120.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Methyl benzo[b][1,4]benzoxazepine-1-carboxylate
CID 42635523
ethyl 4-{[(Z)-(2,4-dioxo-2H-chromen-3(4H)-ylidene)methyl]amino}benzoate
CID 135417167
3-{[(3,5-Dimethylphenyl)amino]methylene}benzo[b]pyran-2,4-dione
CID 135460522
3-{[(2,5-Dimethylphenyl)amino]methylene}benzo[b]pyran-2,4-dione
CID 135485030
4-Nitrophenyl Salicylate
CID 578045
6-Benzylideneamino-2h-chromen-2-one
CID 15270569
(3E)-3-[[(4-methoxyphenyl)amino]methylidene]chroman-2,4-dione
CID 135420967
(3Z)-3-{[(4-methylphenyl)amino]methylidene}-2H-chromene-2,4(3H)-dione
CID 135454250
(3E)-3-[(4-ethoxyanilino)methylidene]chromene-2,4-dione
CID 135474032
dimethyl 5-{[(Z)-(2,4-dioxo-2H-chromen-3(4H)-ylidene)methyl]amino}benzene-1,3-dicarboxylate
CID 135485032
6-[(4-Fluorophenyl)methylideneamino]chromen-2-one
CID 155562901
3-[1-(3-Acetyl-phenylamino)-meth-(Z)-ylidene]-chroman-2,4-dione
CID 135485026

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoic acid?
The IUPAC name of 2-hydroxy-5-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoic acid (CID 135534180) is 2-hydroxy-5-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoic acid is O=C(O)c1cc(/N=C/c2c(O)c3ccccc3oc2=O)ccc1O.
What is the InChIKey of 2-hydroxy-5-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoic acid?
The InChIKey is ASMJGNRCSDPZDS-QGMBQPNBSA-N. The full InChI is InChI=1S/C17H11NO6/c19-13-6-5-9(7-11(13)16(21)22)18-8-12-15(20)10-3-1-2-4-14(10)24-17(12)23/h1-8,19-20H,(H,21,22)/b18-8+.
What are the key properties of 2-hydroxy-5-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoic acid?
2-hydroxy-5-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoic acid has a molecular weight of 325.28 g/mol, XLogP of 2.65, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoic acid is sourced from PubChem (CID 135534180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).