3-amino-2-[C-(2-chlorophenyl)-N-methylcarbonimidoyl]cyclohex-2-en-1-one

C14H15ClN2O — CID 134426596

IUPAC3-amino-2-[C-(2-chlorophenyl)-N-methylcarbonimidoyl]cyclohex-2-en-1-one
SMILESC/N=C(/C1=C(N)CCCC1=O)c1ccccc1Cl
InChIInChI=1S/C14H15ClN2O/c1-17-14(9-5-2-3-6-10(9)15)13-11(16)7-4-8-12(13)18/h2-3,5-6H,4,7-8,16H2,1H3/b17-14+
InChIKeyJPMIATSJPLKNIH-SAPNQHFASA-N
MW262.74 g/mol
LogP2.72
Rot. Bonds2

About 3-amino-2-[C-(2-chlorophenyl)-N-methylcarbonimidoyl]cyclohex-2-en-1-one

3-amino-2-[C-(2-chlorophenyl)-N-methylcarbonimidoyl]cyclohex-2-en-1-one (PubChem CID 134426596) has the molecular formula C14H15ClN2O and a molecular weight of 262.74 g/mol. Its IUPAC name is 3-amino-2-[C-(2-chlorophenyl)-N-methylcarbonimidoyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-amino-2-[C-(2-chlorophenyl)-N-methylcarbonimidoyl]cyclohex-2-en-1-one
PubChem CID134426596
Molecular FormulaC14H15ClN2O
Molecular Weight262.74 g/mol
Exact Mass262.09
IUPAC Name3-amino-2-[C-(2-chlorophenyl)-N-methylcarbonimidoyl]cyclohex-2-en-1-one
SMILESC/N=C(/C1=C(N)CCCC1=O)c1ccccc1Cl
InChIInChI=1S/C14H15ClN2O/c1-17-14(9-5-2-3-6-10(9)15)13-11(16)7-4-8-12(13)18/h2-3,5-6H,4,7-8,16H2,1H3/b17-14+
InChIKeyJPMIATSJPLKNIH-SAPNQHFASA-N
XLogP2.72
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-amino-2-[C-(2-chlorophenyl)-N-methylcarbonimidoyl]cyclohex-2-en-1-one?
The IUPAC name of 3-amino-2-[C-(2-chlorophenyl)-N-methylcarbonimidoyl]cyclohex-2-en-1-one (CID 134426596) is 3-amino-2-[C-(2-chlorophenyl)-N-methylcarbonimidoyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-amino-2-[C-(2-chlorophenyl)-N-methylcarbonimidoyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-amino-2-[C-(2-chlorophenyl)-N-methylcarbonimidoyl]cyclohex-2-en-1-one is C/N=C(/C1=C(N)CCCC1=O)c1ccccc1Cl.
What is the InChIKey of 3-amino-2-[C-(2-chlorophenyl)-N-methylcarbonimidoyl]cyclohex-2-en-1-one?
The InChIKey is JPMIATSJPLKNIH-SAPNQHFASA-N. The full InChI is InChI=1S/C14H15ClN2O/c1-17-14(9-5-2-3-6-10(9)15)13-11(16)7-4-8-12(13)18/h2-3,5-6H,4,7-8,16H2,1H3/b17-14+.
What are the key properties of 3-amino-2-[C-(2-chlorophenyl)-N-methylcarbonimidoyl]cyclohex-2-en-1-one?
3-amino-2-[C-(2-chlorophenyl)-N-methylcarbonimidoyl]cyclohex-2-en-1-one has a molecular weight of 262.74 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[C-(2-chlorophenyl)-N-methylcarbonimidoyl]cyclohex-2-en-1-one is sourced from PubChem (CID 134426596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).