(3E,4R)-3-(1-chloroethylidene)-4-ethenyl-1-methylpyrrolidin-2-one

C9H12ClNO — CID 134946198

IUPAC(3E,4R)-3-(1-chloroethylidene)-4-ethenyl-1-methylpyrrolidin-2-one
SMILESC=C[C@H]1CN(C)C(=O)/C1=C(\C)Cl
InChIInChI=1S/C9H12ClNO/c1-4-7-5-11(3)9(12)8(7)6(2)10/h4,7H,1,5H2,2-3H3/b8-6+/t7-/m0/s1
InChIKeyJTOPOJRIHPHAGP-DGUDBNDOSA-N
MW185.65 g/mol
LogP1.77
Rot. Bonds1

About (3E,4R)-3-(1-chloroethylidene)-4-ethenyl-1-methylpyrrolidin-2-one

(3E,4R)-3-(1-chloroethylidene)-4-ethenyl-1-methylpyrrolidin-2-one (PubChem CID 134946198) has the molecular formula C9H12ClNO and a molecular weight of 185.65 g/mol. Its IUPAC name is (3E,4R)-3-(1-chloroethylidene)-4-ethenyl-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3E,4R)-3-(1-chloroethylidene)-4-ethenyl-1-methylpyrrolidin-2-one
PubChem CID134946198
Molecular FormulaC9H12ClNO
Molecular Weight185.65 g/mol
Exact Mass185.06
IUPAC Name(3E,4R)-3-(1-chloroethylidene)-4-ethenyl-1-methylpyrrolidin-2-one
SMILESC=C[C@H]1CN(C)C(=O)/C1=C(\C)Cl
InChIInChI=1S/C9H12ClNO/c1-4-7-5-11(3)9(12)8(7)6(2)10/h4,7H,1,5H2,2-3H3/b8-6+/t7-/m0/s1
InChIKeyJTOPOJRIHPHAGP-DGUDBNDOSA-N
XLogP1.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.65
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,4R)-3-(1-chloroethylidene)-4-ethenyl-1-methylpyrrolidin-2-one?
The IUPAC name of (3E,4R)-3-(1-chloroethylidene)-4-ethenyl-1-methylpyrrolidin-2-one (CID 134946198) is (3E,4R)-3-(1-chloroethylidene)-4-ethenyl-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3E,4R)-3-(1-chloroethylidene)-4-ethenyl-1-methylpyrrolidin-2-one?
The canonical SMILES for (3E,4R)-3-(1-chloroethylidene)-4-ethenyl-1-methylpyrrolidin-2-one is C=C[C@H]1CN(C)C(=O)/C1=C(\C)Cl.
What is the InChIKey of (3E,4R)-3-(1-chloroethylidene)-4-ethenyl-1-methylpyrrolidin-2-one?
The InChIKey is JTOPOJRIHPHAGP-DGUDBNDOSA-N. The full InChI is InChI=1S/C9H12ClNO/c1-4-7-5-11(3)9(12)8(7)6(2)10/h4,7H,1,5H2,2-3H3/b8-6+/t7-/m0/s1.
What are the key properties of (3E,4R)-3-(1-chloroethylidene)-4-ethenyl-1-methylpyrrolidin-2-one?
(3E,4R)-3-(1-chloroethylidene)-4-ethenyl-1-methylpyrrolidin-2-one has a molecular weight of 185.65 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4R)-3-(1-chloroethylidene)-4-ethenyl-1-methylpyrrolidin-2-one is sourced from PubChem (CID 134946198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).