5-methyl-4-methyliminocyclohexene-1-carboxylic acid

C9H13NO2 — CID 123195069

IUPAC5-methyl-4-methyliminocyclohexene-1-carboxylic acid
SMILESC/N=C1\CC=C(C(=O)O)CC1C
InChIInChI=1S/C9H13NO2/c1-6-5-7(9(11)12)3-4-8(6)10-2/h3,6H,4-5H2,1-2H3,(H,11,12)/b10-8+
InChIKeyWAIXEALPOAWXSA-CSKARUKUSA-N
MW167.21 g/mol
LogP1.50
Rot. Bonds1

About 5-methyl-4-methyliminocyclohexene-1-carboxylic acid

5-methyl-4-methyliminocyclohexene-1-carboxylic acid (PubChem CID 123195069) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 5-methyl-4-methyliminocyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-methyliminocyclohexene-1-carboxylic acid
PubChem CID123195069
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name5-methyl-4-methyliminocyclohexene-1-carboxylic acid
SMILESC/N=C1\CC=C(C(=O)O)CC1C
InChIInChI=1S/C9H13NO2/c1-6-5-7(9(11)12)3-4-8(6)10-2/h3,6H,4-5H2,1-2H3,(H,11,12)/b10-8+
InChIKeyWAIXEALPOAWXSA-CSKARUKUSA-N
XLogP1.50
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-methyliminocyclohexene-1-carboxylic acid?
The IUPAC name of 5-methyl-4-methyliminocyclohexene-1-carboxylic acid (CID 123195069) is 5-methyl-4-methyliminocyclohexene-1-carboxylic acid.
What is the SMILES notation for 5-methyl-4-methyliminocyclohexene-1-carboxylic acid?
The canonical SMILES for 5-methyl-4-methyliminocyclohexene-1-carboxylic acid is C/N=C1\CC=C(C(=O)O)CC1C.
What is the InChIKey of 5-methyl-4-methyliminocyclohexene-1-carboxylic acid?
The InChIKey is WAIXEALPOAWXSA-CSKARUKUSA-N. The full InChI is InChI=1S/C9H13NO2/c1-6-5-7(9(11)12)3-4-8(6)10-2/h3,6H,4-5H2,1-2H3,(H,11,12)/b10-8+.
What are the key properties of 5-methyl-4-methyliminocyclohexene-1-carboxylic acid?
5-methyl-4-methyliminocyclohexene-1-carboxylic acid has a molecular weight of 167.21 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-methyliminocyclohexene-1-carboxylic acid is sourced from PubChem (CID 123195069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).