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

C17H11NO5 — CID 101100749

IUPAC2-hydroxy-4-[(4-oxochromen-3-yl)methylideneamino]benzoic acid
SMILESO=C(O)c1ccc(/N=C/c2coc3ccccc3c2=O)cc1O
InChIInChI=1S/C17H11NO5/c19-14-7-11(5-6-12(14)17(21)22)18-8-10-9-23-15-4-2-1-3-13(15)16(10)20/h1-9,19H,(H,21,22)/b18-8+
InChIKeyMYMXMNXYXKWKQY-QGMBQPNBSA-N
MW309.28 g/mol
LogP2.95
Rot. Bonds3

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

2-hydroxy-4-[(4-oxochromen-3-yl)methylideneamino]benzoic acid (PubChem CID 101100749) has the molecular formula C17H11NO5 and a molecular weight of 309.28 g/mol. Its IUPAC name is 2-hydroxy-4-[(4-oxochromen-3-yl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[(4-oxochromen-3-yl)methylideneamino]benzoic acid
PubChem CID101100749
Molecular FormulaC17H11NO5
Molecular Weight309.28 g/mol
Exact Mass309.06
IUPAC Name2-hydroxy-4-[(4-oxochromen-3-yl)methylideneamino]benzoic acid
SMILESO=C(O)c1ccc(/N=C/c2coc3ccccc3c2=O)cc1O
InChIInChI=1S/C17H11NO5/c19-14-7-11(5-6-12(14)17(21)22)18-8-10-9-23-15-4-2-1-3-13(15)16(10)20/h1-9,19H,(H,21,22)/b18-8+
InChIKeyMYMXMNXYXKWKQY-QGMBQPNBSA-N
XLogP2.95
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-(4-oxochromen-3-yl)methylideneamino]urea
CID 5395362
benzene;3-hydroxychromen-4-one
CID 175480795
2-hydroxy-4-(thiophen-2-ylmethylideneamino)benzoic acid
CID 4167044
3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]chromen-4-one
CID 102368296
2-bromo-N-[(4-oxochromen-3-yl)methylideneamino]benzamide
CID 999899
2-hydroxy-5-(1H-indol-3-ylmethylideneamino)benzoic acid
CID 139080072
5-[(2-chlorophenyl)methylideneamino]-2-hydroxybenzoic acid
CID 17384577
3-[[[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]amino]methyl]benzoic acid
CID 108745448
2-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 135699749
3-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]chromen-2-one
CID 177419808
N-[(E)-(4-oxochromen-3-yl)methylideneamino]pyridine-2-carboxamide
CID 177472748
3-[(E)-(2-oxo-5-phenylfuran-3-ylidene)methyl]chromen-4-one
CID 172635246

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[(4-oxochromen-3-yl)methylideneamino]benzoic acid?
The IUPAC name of 2-hydroxy-4-[(4-oxochromen-3-yl)methylideneamino]benzoic acid (CID 101100749) is 2-hydroxy-4-[(4-oxochromen-3-yl)methylideneamino]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[(4-oxochromen-3-yl)methylideneamino]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[(4-oxochromen-3-yl)methylideneamino]benzoic acid is O=C(O)c1ccc(/N=C/c2coc3ccccc3c2=O)cc1O.
What is the InChIKey of 2-hydroxy-4-[(4-oxochromen-3-yl)methylideneamino]benzoic acid?
The InChIKey is MYMXMNXYXKWKQY-QGMBQPNBSA-N. The full InChI is InChI=1S/C17H11NO5/c19-14-7-11(5-6-12(14)17(21)22)18-8-10-9-23-15-4-2-1-3-13(15)16(10)20/h1-9,19H,(H,21,22)/b18-8+.
What are the key properties of 2-hydroxy-4-[(4-oxochromen-3-yl)methylideneamino]benzoic acid?
2-hydroxy-4-[(4-oxochromen-3-yl)methylideneamino]benzoic acid has a molecular weight of 309.28 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[(4-oxochromen-3-yl)methylideneamino]benzoic acid is sourced from PubChem (CID 101100749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).