(E)-3-(4-chlorophenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one

C14H16ClNO — CID 110298696

IUPAC(E)-3-(4-chlorophenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESC/C(=C\c1ccc(Cl)cc1)C(=O)N1CCCC1
InChIInChI=1S/C14H16ClNO/c1-11(14(17)16-8-2-3-9-16)10-12-4-6-13(15)7-5-12/h4-7,10H,2-3,8-9H2,1H3/b11-10+
InChIKeyYFVHDLQAOGLNOU-ZHACJKMWSA-N
MW249.74 g/mol
LogP3.37
Rot. Bonds2

About (E)-3-(4-chlorophenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one

(E)-3-(4-chlorophenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 110298696) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID110298696
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name(E)-3-(4-chlorophenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESC/C(=C\c1ccc(Cl)cc1)C(=O)N1CCCC1
InChIInChI=1S/C14H16ClNO/c1-11(14(17)16-8-2-3-9-16)10-12-4-6-13(15)7-5-12/h4-7,10H,2-3,8-9H2,1H3/b11-10+
InChIKeyYFVHDLQAOGLNOU-ZHACJKMWSA-N
XLogP3.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]piperazine-1-carboxylate
CID 110312073
(E)-3-(4-chlorophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one
CID 110026533
(E)-3-(3,4-dimethoxyphenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one
CID 84579001
3-iodo-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one
CID 173171873
(E)-3-(4-chlorophenyl)-2-methyl-1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 110305915
(E)-3-(4-chlorophenyl)-2-methylprop-2-enoic acid;ethane
CID 156638476
(Z)-1-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methyl-3-(4-methylphenyl)prop-2-en-1-one
CID 110008975
1-[(Z)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperidine-3-carboxylic acid
CID 86782489
N-[(E)-(4-chlorophenyl)methylideneamino]-2-oxo-2-piperidin-1-ylacetamide
CID 5333289
1-(4-benzylpiperazin-1-yl)-2-methyl-3-phenylprop-2-en-1-one
CID 667699
(E)-3-(4-chlorophenyl)-2-methyl-N-(2-piperidin-1-ylsulfonylethyl)prop-2-enamide
CID 110306654
(Z)-1-[3-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-(4-methylphenyl)prop-2-en-1-one
CID 110005888

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one (CID 110298696) is (E)-3-(4-chlorophenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one is C/C(=C\c1ccc(Cl)cc1)C(=O)N1CCCC1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is YFVHDLQAOGLNOU-ZHACJKMWSA-N. The full InChI is InChI=1S/C14H16ClNO/c1-11(14(17)16-8-2-3-9-16)10-12-4-6-13(15)7-5-12/h4-7,10H,2-3,8-9H2,1H3/b11-10+.
What are the key properties of (E)-3-(4-chlorophenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one?
(E)-3-(4-chlorophenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 249.74 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 110298696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).