3-amino-2-[C-(2-chlorophenyl)-N-methylcarbonimidoyl]-5-methylcyclohex-2-en-1-one

C15H17ClN2O — CID 134426326

IUPAC3-amino-2-[C-(2-chlorophenyl)-N-methylcarbonimidoyl]-5-methylcyclohex-2-en-1-one
SMILESC/N=C(/C1=C(N)CC(C)CC1=O)c1ccccc1Cl
InChIInChI=1S/C15H17ClN2O/c1-9-7-12(17)14(13(19)8-9)15(18-2)10-5-3-4-6-11(10)16/h3-6,9H,7-8,17H2,1-2H3/b18-15+
InChIKeyRXXJQIUZTPHQJO-OBGWFSINSA-N
MW276.77 g/mol
LogP2.97
Rot. Bonds2

About 3-amino-2-[C-(2-chlorophenyl)-N-methylcarbonimidoyl]-5-methylcyclohex-2-en-1-one

3-amino-2-[C-(2-chlorophenyl)-N-methylcarbonimidoyl]-5-methylcyclohex-2-en-1-one (PubChem CID 134426326) has the molecular formula C15H17ClN2O and a molecular weight of 276.77 g/mol. Its IUPAC name is 3-amino-2-[C-(2-chlorophenyl)-N-methylcarbonimidoyl]-5-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-amino-2-[C-(2-chlorophenyl)-N-methylcarbonimidoyl]-5-methylcyclohex-2-en-1-one
PubChem CID134426326
Molecular FormulaC15H17ClN2O
Molecular Weight276.77 g/mol
Exact Mass276.10
IUPAC Name3-amino-2-[C-(2-chlorophenyl)-N-methylcarbonimidoyl]-5-methylcyclohex-2-en-1-one
SMILESC/N=C(/C1=C(N)CC(C)CC1=O)c1ccccc1Cl
InChIInChI=1S/C15H17ClN2O/c1-9-7-12(17)14(13(19)8-9)15(18-2)10-5-3-4-6-11(10)16/h3-6,9H,7-8,17H2,1-2H3/b18-15+
InChIKeyRXXJQIUZTPHQJO-OBGWFSINSA-N
XLogP2.97
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 52.97
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]-5-methylcyclohex-2-en-1-one?
The IUPAC name of 3-amino-2-[C-(2-chlorophenyl)-N-methylcarbonimidoyl]-5-methylcyclohex-2-en-1-one (CID 134426326) is 3-amino-2-[C-(2-chlorophenyl)-N-methylcarbonimidoyl]-5-methylcyclohex-2-en-1-one.
What is the SMILES notation for 3-amino-2-[C-(2-chlorophenyl)-N-methylcarbonimidoyl]-5-methylcyclohex-2-en-1-one?
The canonical SMILES for 3-amino-2-[C-(2-chlorophenyl)-N-methylcarbonimidoyl]-5-methylcyclohex-2-en-1-one is C/N=C(/C1=C(N)CC(C)CC1=O)c1ccccc1Cl.
What is the InChIKey of 3-amino-2-[C-(2-chlorophenyl)-N-methylcarbonimidoyl]-5-methylcyclohex-2-en-1-one?
The InChIKey is RXXJQIUZTPHQJO-OBGWFSINSA-N. The full InChI is InChI=1S/C15H17ClN2O/c1-9-7-12(17)14(13(19)8-9)15(18-2)10-5-3-4-6-11(10)16/h3-6,9H,7-8,17H2,1-2H3/b18-15+.
What are the key properties of 3-amino-2-[C-(2-chlorophenyl)-N-methylcarbonimidoyl]-5-methylcyclohex-2-en-1-one?
3-amino-2-[C-(2-chlorophenyl)-N-methylcarbonimidoyl]-5-methylcyclohex-2-en-1-one has a molecular weight of 276.77 g/mol, XLogP of 2.97, 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]-5-methylcyclohex-2-en-1-one is sourced from PubChem (CID 134426326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).