2-[[(E)-(3-methyl-2-oxocyclohexylidene)methyl]amino]benzoic acid

C15H17NO3 — CID 5389487

IUPAC2-[[(E)-(3-methyl-2-oxocyclohexylidene)methyl]amino]benzoic acid
SMILESCC1CCC/C(=C\Nc2ccccc2C(=O)O)C1=O
InChIInChI=1S/C15H17NO3/c1-10-5-4-6-11(14(10)17)9-16-13-8-3-2-7-12(13)15(18)19/h2-3,7-10,16H,4-6H2,1H3,(H,18,19)/b11-9+
InChIKeyLXXQIYRAYSJELL-PKNBQFBNSA-N
MW259.31 g/mol
LogP3.07
Rot. Bonds3

About 2-[[(E)-(3-methyl-2-oxocyclohexylidene)methyl]amino]benzoic acid

2-[[(E)-(3-methyl-2-oxocyclohexylidene)methyl]amino]benzoic acid (PubChem CID 5389487) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[[(E)-(3-methyl-2-oxocyclohexylidene)methyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(E)-(3-methyl-2-oxocyclohexylidene)methyl]amino]benzoic acid
PubChem CID5389487
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name2-[[(E)-(3-methyl-2-oxocyclohexylidene)methyl]amino]benzoic acid
SMILESCC1CCC/C(=C\Nc2ccccc2C(=O)O)C1=O
InChIInChI=1S/C15H17NO3/c1-10-5-4-6-11(14(10)17)9-16-13-8-3-2-7-12(13)15(18)19/h2-3,7-10,16H,4-6H2,1H3,(H,18,19)/b11-9+
InChIKeyLXXQIYRAYSJELL-PKNBQFBNSA-N
XLogP3.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-(3-methyl-2-oxocyclohexylidene)methyl]amino]benzoic acid?
The IUPAC name of 2-[[(E)-(3-methyl-2-oxocyclohexylidene)methyl]amino]benzoic acid (CID 5389487) is 2-[[(E)-(3-methyl-2-oxocyclohexylidene)methyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(E)-(3-methyl-2-oxocyclohexylidene)methyl]amino]benzoic acid?
The canonical SMILES for 2-[[(E)-(3-methyl-2-oxocyclohexylidene)methyl]amino]benzoic acid is CC1CCC/C(=C\Nc2ccccc2C(=O)O)C1=O.
What is the InChIKey of 2-[[(E)-(3-methyl-2-oxocyclohexylidene)methyl]amino]benzoic acid?
The InChIKey is LXXQIYRAYSJELL-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H17NO3/c1-10-5-4-6-11(14(10)17)9-16-13-8-3-2-7-12(13)15(18)19/h2-3,7-10,16H,4-6H2,1H3,(H,18,19)/b11-9+.
What are the key properties of 2-[[(E)-(3-methyl-2-oxocyclohexylidene)methyl]amino]benzoic acid?
2-[[(E)-(3-methyl-2-oxocyclohexylidene)methyl]amino]benzoic acid has a molecular weight of 259.31 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-(3-methyl-2-oxocyclohexylidene)methyl]amino]benzoic acid is sourced from PubChem (CID 5389487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).