4-[(E)-C-(2,4-dimethylphenyl)-N-hydroxycarbonimidoyl]benzoic acid

C16H15NO3 — CID 54433441

IUPAC4-[(E)-C-(2,4-dimethylphenyl)-N-hydroxycarbonimidoyl]benzoic acid
SMILESCc1ccc(/C(=N/O)c2ccc(C(=O)O)cc2)c(C)c1
InChIInChI=1S/C16H15NO3/c1-10-3-8-14(11(2)9-10)15(17-20)12-4-6-13(7-5-12)16(18)19/h3-9,20H,1-2H3,(H,18,19)/b17-15+
InChIKeyWJCOOBUAMMACPC-BMRADRMJSA-N
MW269.30 g/mol
LogP3.23
Rot. Bonds3

About 4-[(E)-C-(2,4-dimethylphenyl)-N-hydroxycarbonimidoyl]benzoic acid

4-[(E)-C-(2,4-dimethylphenyl)-N-hydroxycarbonimidoyl]benzoic acid (PubChem CID 54433441) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-[(E)-C-(2,4-dimethylphenyl)-N-hydroxycarbonimidoyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-C-(2,4-dimethylphenyl)-N-hydroxycarbonimidoyl]benzoic acid
PubChem CID54433441
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name4-[(E)-C-(2,4-dimethylphenyl)-N-hydroxycarbonimidoyl]benzoic acid
SMILESCc1ccc(/C(=N/O)c2ccc(C(=O)O)cc2)c(C)c1
InChIInChI=1S/C16H15NO3/c1-10-3-8-14(11(2)9-10)15(17-20)12-4-6-13(7-5-12)16(18)19/h3-9,20H,1-2H3,(H,18,19)/b17-15+
InChIKeyWJCOOBUAMMACPC-BMRADRMJSA-N
XLogP3.23
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2,4-dimethylphenyl)-3-methylbenzoic acid
CID 53225261
CID 158355468
CID 158355468
alumane;4-methylbenzoic acid
CID 173230362
indigane;4-methylbenzoic acid
CID 173230327
sodium 4-methylbenzoic acid
CID 164511663
4-[(2,4-dimethylphenyl)methyl]benzoic acid
CID 116927178
(NE)-N-[(2-methylphenyl)-phenylmethylidene]hydroxylamine
CID 12003652
cobalt;methane;4-methylbenzoic acid;terephthalic acid;1,4-xylene
CID 158793119
acetic acid;4-methylbenzoic acid
CID 68925030
(NZ)-N-[1-(2,4-dimethylphenyl)-2,2,2-trifluoroethylidene]hydroxylamine
CID 18674532
N-[(2,4-dimethylphenyl)-pyridin-2-ylmethylidene]hydroxylamine
CID 137247686
(NZ)-N-[(4-methylphenyl)-phenylmethylidene]hydroxylamine
CID 6303063

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-C-(2,4-dimethylphenyl)-N-hydroxycarbonimidoyl]benzoic acid?
The IUPAC name of 4-[(E)-C-(2,4-dimethylphenyl)-N-hydroxycarbonimidoyl]benzoic acid (CID 54433441) is 4-[(E)-C-(2,4-dimethylphenyl)-N-hydroxycarbonimidoyl]benzoic acid.
What is the SMILES notation for 4-[(E)-C-(2,4-dimethylphenyl)-N-hydroxycarbonimidoyl]benzoic acid?
The canonical SMILES for 4-[(E)-C-(2,4-dimethylphenyl)-N-hydroxycarbonimidoyl]benzoic acid is Cc1ccc(/C(=N/O)c2ccc(C(=O)O)cc2)c(C)c1.
What is the InChIKey of 4-[(E)-C-(2,4-dimethylphenyl)-N-hydroxycarbonimidoyl]benzoic acid?
The InChIKey is WJCOOBUAMMACPC-BMRADRMJSA-N. The full InChI is InChI=1S/C16H15NO3/c1-10-3-8-14(11(2)9-10)15(17-20)12-4-6-13(7-5-12)16(18)19/h3-9,20H,1-2H3,(H,18,19)/b17-15+.
What are the key properties of 4-[(E)-C-(2,4-dimethylphenyl)-N-hydroxycarbonimidoyl]benzoic acid?
4-[(E)-C-(2,4-dimethylphenyl)-N-hydroxycarbonimidoyl]benzoic acid has a molecular weight of 269.30 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-C-(2,4-dimethylphenyl)-N-hydroxycarbonimidoyl]benzoic acid is sourced from PubChem (CID 54433441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).