3-methyl-4-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoic acid

C15H17NO3 — CID 933989

IUPAC3-methyl-4-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoic acid
SMILESCc1cc(C(=O)O)ccc1N/C=C1\CCCCC1=O
InChIInChI=1S/C15H17NO3/c1-10-8-11(15(18)19)6-7-13(10)16-9-12-4-2-3-5-14(12)17/h6-9,16H,2-5H2,1H3,(H,18,19)/b12-9+
InChIKeyXEGGEBDBXPBQLS-FMIVXFBMSA-N
MW259.31 g/mol
LogP3.13
Rot. Bonds3

About 3-methyl-4-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoic acid

3-methyl-4-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoic acid (PubChem CID 933989) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-methyl-4-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoic acid
PubChem CID933989
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name3-methyl-4-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoic acid
SMILESCc1cc(C(=O)O)ccc1N/C=C1\CCCCC1=O
InChIInChI=1S/C15H17NO3/c1-10-8-11(15(18)19)6-7-13(10)16-9-12-4-2-3-5-14(12)17/h6-9,16H,2-5H2,1H3,(H,18,19)/b12-9+
InChIKeyXEGGEBDBXPBQLS-FMIVXFBMSA-N
XLogP3.13
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 ≤ 53.13
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 3-methyl-4-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoic acid?
The IUPAC name of 3-methyl-4-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoic acid (CID 933989) is 3-methyl-4-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoic acid.
What is the SMILES notation for 3-methyl-4-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoic acid?
The canonical SMILES for 3-methyl-4-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoic acid is Cc1cc(C(=O)O)ccc1N/C=C1\CCCCC1=O.
What is the InChIKey of 3-methyl-4-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoic acid?
The InChIKey is XEGGEBDBXPBQLS-FMIVXFBMSA-N. The full InChI is InChI=1S/C15H17NO3/c1-10-8-11(15(18)19)6-7-13(10)16-9-12-4-2-3-5-14(12)17/h6-9,16H,2-5H2,1H3,(H,18,19)/b12-9+.
What are the key properties of 3-methyl-4-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoic acid?
3-methyl-4-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoic acid has a molecular weight of 259.31 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoic acid is sourced from PubChem (CID 933989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).