1-(3,4-dichlorophenyl)-2-pyrrolidin-1-ylpent-4-en-1-one

C15H17Cl2NO — CID 11335494

IUPAC1-(3,4-dichlorophenyl)-2-pyrrolidin-1-ylpent-4-en-1-one
SMILESC=CCC(C(=O)c1ccc(Cl)c(Cl)c1)N1CCCC1
InChIInChI=1S/C15H17Cl2NO/c1-2-5-14(18-8-3-4-9-18)15(19)11-6-7-12(16)13(17)10-11/h2,6-7,10,14H,1,3-5,8-9H2
InChIKeySIFVHGKZPNIKBO-UHFFFAOYSA-N
MW298.21 g/mol
LogP4.22
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-2-pyrrolidin-1-ylpent-4-en-1-one

1-(3,4-dichlorophenyl)-2-pyrrolidin-1-ylpent-4-en-1-one (PubChem CID 11335494) has the molecular formula C15H17Cl2NO and a molecular weight of 298.21 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2-pyrrolidin-1-ylpent-4-en-1-one.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-2-pyrrolidin-1-ylpent-4-en-1-one
PubChem CID11335494
Molecular FormulaC15H17Cl2NO
Molecular Weight298.21 g/mol
Exact Mass297.07
IUPAC Name1-(3,4-dichlorophenyl)-2-pyrrolidin-1-ylpent-4-en-1-one
SMILESC=CCC(C(=O)c1ccc(Cl)c(Cl)c1)N1CCCC1
InChIInChI=1S/C15H17Cl2NO/c1-2-5-14(18-8-3-4-9-18)15(19)11-6-7-12(16)13(17)10-11/h2,6-7,10,14H,1,3-5,8-9H2
InChIKeySIFVHGKZPNIKBO-UHFFFAOYSA-N
XLogP4.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-(3-Chlorophenyl)-2-(dimethylamino)propan-1-one
CID 43794735
4-Chloro-alpha-PVP
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CID 44543272
1-(3,4-Dichlorophenyl)-2-((1,1-dimethylethyl)amino)-1-propanone
CID 45487890
1-{1-[2-(3,4-Dichloro-phenyl)-acetyl]-piperidin-2-ylmethyl}-pyrrolidin-3-one
CID 9891527
(3,4-Dichlorophenyl)(3-(3,3-dimethylbutyl)pyrrolidin-3-yl)methanone
CID 46934585
(3,4-Dichlorophenyl)(2-propylpyrrolidin-2-yl)methanone
CID 49865822
2-(Tert-butyl(methyl)amino)-1-(3-chlorophenyl)propan-1-one
CID 20695745

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-2-pyrrolidin-1-ylpent-4-en-1-one?
The IUPAC name of 1-(3,4-dichlorophenyl)-2-pyrrolidin-1-ylpent-4-en-1-one (CID 11335494) is 1-(3,4-dichlorophenyl)-2-pyrrolidin-1-ylpent-4-en-1-one.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-2-pyrrolidin-1-ylpent-4-en-1-one?
The canonical SMILES for 1-(3,4-dichlorophenyl)-2-pyrrolidin-1-ylpent-4-en-1-one is C=CCC(C(=O)c1ccc(Cl)c(Cl)c1)N1CCCC1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-2-pyrrolidin-1-ylpent-4-en-1-one?
The InChIKey is SIFVHGKZPNIKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2NO/c1-2-5-14(18-8-3-4-9-18)15(19)11-6-7-12(16)13(17)10-11/h2,6-7,10,14H,1,3-5,8-9H2.
What are the key properties of 1-(3,4-dichlorophenyl)-2-pyrrolidin-1-ylpent-4-en-1-one?
1-(3,4-dichlorophenyl)-2-pyrrolidin-1-ylpent-4-en-1-one has a molecular weight of 298.21 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-2-pyrrolidin-1-ylpent-4-en-1-one is sourced from PubChem (CID 11335494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).