2-[(E)-N-(4-carboxyanilino)-C-methylcarbonimidoyl]-4-methylphenolate

C16H15N2O3- — CID 135823955

IUPAC2-[(E)-N-(4-carboxyanilino)-C-methylcarbonimidoyl]-4-methylphenolate
SMILESC/C(=N\Nc1ccc(C(=O)O)cc1)c1cc(C)ccc1[O-]
InChIInChI=1S/C16H16N2O3/c1-10-3-8-15(19)14(9-10)11(2)17-18-13-6-4-12(5-7-13)16(20)21/h3-9,18-19H,1-2H3,(H,20,21)/p-1/b17-11+
InChIKeyNNGYAPJZIBAGIC-GZTJUZNOSA-M
MW283.31 g/mol
LogP2.60
Rot. Bonds4

About 2-[(E)-N-(4-carboxyanilino)-C-methylcarbonimidoyl]-4-methylphenolate

2-[(E)-N-(4-carboxyanilino)-C-methylcarbonimidoyl]-4-methylphenolate (PubChem CID 135823955) has the molecular formula C16H15N2O3- and a molecular weight of 283.31 g/mol. Its IUPAC name is 2-[(E)-N-(4-carboxyanilino)-C-methylcarbonimidoyl]-4-methylphenolate.

Molecular Properties

Compound Name2-[(E)-N-(4-carboxyanilino)-C-methylcarbonimidoyl]-4-methylphenolate
PubChem CID135823955
Molecular FormulaC16H15N2O3-
Molecular Weight283.31 g/mol
Exact Mass283.11
IUPAC Name2-[(E)-N-(4-carboxyanilino)-C-methylcarbonimidoyl]-4-methylphenolate
SMILESC/C(=N\Nc1ccc(C(=O)O)cc1)c1cc(C)ccc1[O-]
InChIInChI=1S/C16H16N2O3/c1-10-3-8-15(19)14(9-10)11(2)17-18-13-6-4-12(5-7-13)16(20)21/h3-9,18-19H,1-2H3,(H,20,21)/p-1/b17-11+
InChIKeyNNGYAPJZIBAGIC-GZTJUZNOSA-M
XLogP2.60
TPSA84.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 52.60
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

4-[(2Z)-2-[1-(2,5-dimethylphenyl)ethylidene]hydrazinyl]benzoic acid
CID 9012816
4-[(2Z)-2-[1-(5-chloro-2-methoxyphenyl)ethylidene]hydrazinyl]benzoic acid
CID 8825826
N-[1-(2,4-dimethylphenyl)ethylideneamino]-4-nitroaniline
CID 3579160
2-(N-anilino-C-methylcarbonimidoyl)-4-methylphenol
CID 5240881
2-[(Z)-N-anilino-C-methylcarbonimidoyl]-4-methylphenol
CID 136704879
4-[(2Z)-2-[1-(3-carbamoyl-4-hydroxyphenyl)ethylidene]hydrazinyl]benzoic acid
CID 135893773
4-[2-[1-(3-carbamoyl-4-hydroxyphenyl)ethylidene]hydrazinyl]benzoic acid
CID 3597216
4-[(2Z)-2-(1-nitroethylidene)hydrazinyl]benzoic acid
CID 50887410
4-[(2Z)-2-[1-(3-aminophenyl)ethylidene]hydrazinyl]benzoic acid
CID 9013147
4-[2-(3,3-dimethylbutan-2-ylidene)hydrazinyl]benzoic acid
CID 126969277
4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzoic acid
CID 3974625
4-[2-(3-methylbutan-2-ylidene)hydrazinyl]benzoic acid
CID 71340445

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-N-(4-carboxyanilino)-C-methylcarbonimidoyl]-4-methylphenolate?
The IUPAC name of 2-[(E)-N-(4-carboxyanilino)-C-methylcarbonimidoyl]-4-methylphenolate (CID 135823955) is 2-[(E)-N-(4-carboxyanilino)-C-methylcarbonimidoyl]-4-methylphenolate.
What is the SMILES notation for 2-[(E)-N-(4-carboxyanilino)-C-methylcarbonimidoyl]-4-methylphenolate?
The canonical SMILES for 2-[(E)-N-(4-carboxyanilino)-C-methylcarbonimidoyl]-4-methylphenolate is C/C(=N\Nc1ccc(C(=O)O)cc1)c1cc(C)ccc1[O-].
What is the InChIKey of 2-[(E)-N-(4-carboxyanilino)-C-methylcarbonimidoyl]-4-methylphenolate?
The InChIKey is NNGYAPJZIBAGIC-GZTJUZNOSA-M. The full InChI is InChI=1S/C16H16N2O3/c1-10-3-8-15(19)14(9-10)11(2)17-18-13-6-4-12(5-7-13)16(20)21/h3-9,18-19H,1-2H3,(H,20,21)/p-1/b17-11+.
What are the key properties of 2-[(E)-N-(4-carboxyanilino)-C-methylcarbonimidoyl]-4-methylphenolate?
2-[(E)-N-(4-carboxyanilino)-C-methylcarbonimidoyl]-4-methylphenolate has a molecular weight of 283.31 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-(4-carboxyanilino)-C-methylcarbonimidoyl]-4-methylphenolate is sourced from PubChem (CID 135823955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).