3-[(4-chlorophenyl)methylamino]cyclohex-2-en-1-one

C13H14ClNO — CID 975254

IUPAC3-[(4-chlorophenyl)methylamino]cyclohex-2-en-1-one
SMILESO=C1C=C(NCc2ccc(Cl)cc2)CCC1
InChIInChI=1S/C13H14ClNO/c14-11-6-4-10(5-7-11)9-15-12-2-1-3-13(16)8-12/h4-8,15H,1-3,9H2
InChIKeyYBWURWAAOLVOMX-UHFFFAOYSA-N
MW235.71 g/mol
LogP3.07
Rot. Bonds3

About 3-[(4-chlorophenyl)methylamino]cyclohex-2-en-1-one

3-[(4-chlorophenyl)methylamino]cyclohex-2-en-1-one (PubChem CID 975254) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylamino]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylamino]cyclohex-2-en-1-one
PubChem CID975254
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name3-[(4-chlorophenyl)methylamino]cyclohex-2-en-1-one
SMILESO=C1C=C(NCc2ccc(Cl)cc2)CCC1
InChIInChI=1S/C13H14ClNO/c14-11-6-4-10(5-7-11)9-15-12-2-1-3-13(16)8-12/h4-8,15H,1-3,9H2
InChIKeyYBWURWAAOLVOMX-UHFFFAOYSA-N
XLogP3.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylamino]cyclohex-2-en-1-one?
The IUPAC name of 3-[(4-chlorophenyl)methylamino]cyclohex-2-en-1-one (CID 975254) is 3-[(4-chlorophenyl)methylamino]cyclohex-2-en-1-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methylamino]cyclohex-2-en-1-one?
The canonical SMILES for 3-[(4-chlorophenyl)methylamino]cyclohex-2-en-1-one is O=C1C=C(NCc2ccc(Cl)cc2)CCC1.
What is the InChIKey of 3-[(4-chlorophenyl)methylamino]cyclohex-2-en-1-one?
The InChIKey is YBWURWAAOLVOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO/c14-11-6-4-10(5-7-11)9-15-12-2-1-3-13(16)8-12/h4-8,15H,1-3,9H2.
What are the key properties of 3-[(4-chlorophenyl)methylamino]cyclohex-2-en-1-one?
3-[(4-chlorophenyl)methylamino]cyclohex-2-en-1-one has a molecular weight of 235.71 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylamino]cyclohex-2-en-1-one is sourced from PubChem (CID 975254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).