4-[(E)-N-(3-carboxyanilino)-C-methylcarbonimidoyl]phenolate

C15H13N2O3- — CID 135775244

IUPAC4-[(E)-N-(3-carboxyanilino)-C-methylcarbonimidoyl]phenolate
SMILESC/C(=N\Nc1cccc(C(=O)O)c1)c1ccc([O-])cc1
InChIInChI=1S/C15H14N2O3/c1-10(11-5-7-14(18)8-6-11)16-17-13-4-2-3-12(9-13)15(19)20/h2-9,17-18H,1H3,(H,19,20)/p-1/b16-10+
InChIKeyQXRQQFAKWXERQG-MHWRWJLKSA-M
MW269.28 g/mol
LogP2.29
Rot. Bonds4

About 4-[(E)-N-(3-carboxyanilino)-C-methylcarbonimidoyl]phenolate

4-[(E)-N-(3-carboxyanilino)-C-methylcarbonimidoyl]phenolate (PubChem CID 135775244) has the molecular formula C15H13N2O3- and a molecular weight of 269.28 g/mol. Its IUPAC name is 4-[(E)-N-(3-carboxyanilino)-C-methylcarbonimidoyl]phenolate.

Molecular Properties

Compound Name4-[(E)-N-(3-carboxyanilino)-C-methylcarbonimidoyl]phenolate
PubChem CID135775244
Molecular FormulaC15H13N2O3-
Molecular Weight269.28 g/mol
Exact Mass269.09
IUPAC Name4-[(E)-N-(3-carboxyanilino)-C-methylcarbonimidoyl]phenolate
SMILESC/C(=N\Nc1cccc(C(=O)O)c1)c1ccc([O-])cc1
InChIInChI=1S/C15H14N2O3/c1-10(11-5-7-14(18)8-6-11)16-17-13-4-2-3-12(9-13)15(19)20/h2-9,17-18H,1H3,(H,19,20)/p-1/b16-10+
InChIKeyQXRQQFAKWXERQG-MHWRWJLKSA-M
XLogP2.29
TPSA84.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 16555832
3-[(2E)-2-[1-(1H-pyrrol-2-yl)ethylidene]hydrazinyl]benzoic acid
CID 135775253
3-[(2E)-2-[1-(2,5-dichlorophenyl)ethylidene]hydrazinyl]benzoic acid
CID 16555836
3-[(2E)-2-[1-(3-methoxy-4-methylsulfanylphenyl)ethylidene]hydrazinyl]benzoic acid
CID 49309483
3-[(2Z)-2-[1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid
CID 6303601
4-[(2Z)-2-[1-(3-aminophenyl)ethylidene]hydrazinyl]benzoic acid
CID 9013147
ethane;N-[(Z)-1-phenylethylideneamino]aniline
CID 91599108
4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzoic acid
CID 3974625
4-[(2Z)-2-[1-[3-(trifluoromethyl)phenyl]ethylidene]hydrazinyl]benzoic acid
CID 6083934
3-methyl-N-[(Z)-1-(4-methylphenyl)ethylideneamino]aniline
CID 9060581
N-[4-(N-anilino-C-methylcarbonimidoyl)phenyl]benzamide
CID 3561745
3-(4-acetylanilino)benzoic acid
CID 11184397

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-N-(3-carboxyanilino)-C-methylcarbonimidoyl]phenolate?
The IUPAC name of 4-[(E)-N-(3-carboxyanilino)-C-methylcarbonimidoyl]phenolate (CID 135775244) is 4-[(E)-N-(3-carboxyanilino)-C-methylcarbonimidoyl]phenolate.
What is the SMILES notation for 4-[(E)-N-(3-carboxyanilino)-C-methylcarbonimidoyl]phenolate?
The canonical SMILES for 4-[(E)-N-(3-carboxyanilino)-C-methylcarbonimidoyl]phenolate is C/C(=N\Nc1cccc(C(=O)O)c1)c1ccc([O-])cc1.
What is the InChIKey of 4-[(E)-N-(3-carboxyanilino)-C-methylcarbonimidoyl]phenolate?
The InChIKey is QXRQQFAKWXERQG-MHWRWJLKSA-M. The full InChI is InChI=1S/C15H14N2O3/c1-10(11-5-7-14(18)8-6-11)16-17-13-4-2-3-12(9-13)15(19)20/h2-9,17-18H,1H3,(H,19,20)/p-1/b16-10+.
What are the key properties of 4-[(E)-N-(3-carboxyanilino)-C-methylcarbonimidoyl]phenolate?
4-[(E)-N-(3-carboxyanilino)-C-methylcarbonimidoyl]phenolate has a molecular weight of 269.28 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N-(3-carboxyanilino)-C-methylcarbonimidoyl]phenolate is sourced from PubChem (CID 135775244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).