1-[(E)-3-chloroprop-2-enyl]-3-methylpiperidin-4-one

C9H14ClNO — CID 114500396

IUPAC1-[(E)-3-chloroprop-2-enyl]-3-methylpiperidin-4-one
SMILESCC1CN(C/C=C/Cl)CCC1=O
InChIInChI=1S/C9H14ClNO/c1-8-7-11(5-2-4-10)6-3-9(8)12/h2,4,8H,3,5-7H2,1H3/b4-2+
InChIKeyWLOBJZVXGBSJJL-DUXPYHPUSA-N
MW187.67 g/mol
LogP1.65
Rot. Bonds2

About 1-[(E)-3-chloroprop-2-enyl]-3-methylpiperidin-4-one

1-[(E)-3-chloroprop-2-enyl]-3-methylpiperidin-4-one (PubChem CID 114500396) has the molecular formula C9H14ClNO and a molecular weight of 187.67 g/mol. Its IUPAC name is 1-[(E)-3-chloroprop-2-enyl]-3-methylpiperidin-4-one.

Molecular Properties

Compound Name1-[(E)-3-chloroprop-2-enyl]-3-methylpiperidin-4-one
PubChem CID114500396
Molecular FormulaC9H14ClNO
Molecular Weight187.67 g/mol
Exact Mass187.08
IUPAC Name1-[(E)-3-chloroprop-2-enyl]-3-methylpiperidin-4-one
SMILESCC1CN(C/C=C/Cl)CCC1=O
InChIInChI=1S/C9H14ClNO/c1-8-7-11(5-2-4-10)6-3-9(8)12/h2,4,8H,3,5-7H2,1H3/b4-2+
InChIKeyWLOBJZVXGBSJJL-DUXPYHPUSA-N
XLogP1.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.67
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-chloroprop-2-enyl]-3-methylpiperidin-4-one?
The IUPAC name of 1-[(E)-3-chloroprop-2-enyl]-3-methylpiperidin-4-one (CID 114500396) is 1-[(E)-3-chloroprop-2-enyl]-3-methylpiperidin-4-one.
What is the SMILES notation for 1-[(E)-3-chloroprop-2-enyl]-3-methylpiperidin-4-one?
The canonical SMILES for 1-[(E)-3-chloroprop-2-enyl]-3-methylpiperidin-4-one is CC1CN(C/C=C/Cl)CCC1=O.
What is the InChIKey of 1-[(E)-3-chloroprop-2-enyl]-3-methylpiperidin-4-one?
The InChIKey is WLOBJZVXGBSJJL-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H14ClNO/c1-8-7-11(5-2-4-10)6-3-9(8)12/h2,4,8H,3,5-7H2,1H3/b4-2+.
What are the key properties of 1-[(E)-3-chloroprop-2-enyl]-3-methylpiperidin-4-one?
1-[(E)-3-chloroprop-2-enyl]-3-methylpiperidin-4-one has a molecular weight of 187.67 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-chloroprop-2-enyl]-3-methylpiperidin-4-one is sourced from PubChem (CID 114500396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).