1-(3,4-dichlorophenyl)-4-methyl-2-pyrrolidin-1-ylpentan-1-one

C16H21Cl2NO — CID 165361656

IUPAC1-(3,4-dichlorophenyl)-4-methyl-2-pyrrolidin-1-ylpentan-1-one
SMILESCC(C)CC(C(=O)c1ccc(Cl)c(Cl)c1)N1CCCC1
InChIInChI=1S/C16H21Cl2NO/c1-11(2)9-15(19-7-3-4-8-19)16(20)12-5-6-13(17)14(18)10-12/h5-6,10-11,15H,3-4,7-9H2,1-2H3
InChIKeyLDEMVXKUGOTTEE-UHFFFAOYSA-N
MW314.26 g/mol
LogP4.69
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-4-methyl-2-pyrrolidin-1-ylpentan-1-one

1-(3,4-dichlorophenyl)-4-methyl-2-pyrrolidin-1-ylpentan-1-one (PubChem CID 165361656) has the molecular formula C16H21Cl2NO and a molecular weight of 314.26 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-4-methyl-2-pyrrolidin-1-ylpentan-1-one.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-4-methyl-2-pyrrolidin-1-ylpentan-1-one
PubChem CID165361656
Molecular FormulaC16H21Cl2NO
Molecular Weight314.26 g/mol
Exact Mass313.10
IUPAC Name1-(3,4-dichlorophenyl)-4-methyl-2-pyrrolidin-1-ylpentan-1-one
SMILESCC(C)CC(C(=O)c1ccc(Cl)c(Cl)c1)N1CCCC1
InChIInChI=1S/C16H21Cl2NO/c1-11(2)9-15(19-7-3-4-8-19)16(20)12-5-6-13(17)14(18)10-12/h5-6,10-11,15H,3-4,7-9H2,1-2H3
InChIKeyLDEMVXKUGOTTEE-UHFFFAOYSA-N
XLogP4.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-4-methyl-2-pyrrolidin-1-ylpentan-1-one?
The IUPAC name of 1-(3,4-dichlorophenyl)-4-methyl-2-pyrrolidin-1-ylpentan-1-one (CID 165361656) is 1-(3,4-dichlorophenyl)-4-methyl-2-pyrrolidin-1-ylpentan-1-one.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-4-methyl-2-pyrrolidin-1-ylpentan-1-one?
The canonical SMILES for 1-(3,4-dichlorophenyl)-4-methyl-2-pyrrolidin-1-ylpentan-1-one is CC(C)CC(C(=O)c1ccc(Cl)c(Cl)c1)N1CCCC1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-4-methyl-2-pyrrolidin-1-ylpentan-1-one?
The InChIKey is LDEMVXKUGOTTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO/c1-11(2)9-15(19-7-3-4-8-19)16(20)12-5-6-13(17)14(18)10-12/h5-6,10-11,15H,3-4,7-9H2,1-2H3.
What are the key properties of 1-(3,4-dichlorophenyl)-4-methyl-2-pyrrolidin-1-ylpentan-1-one?
1-(3,4-dichlorophenyl)-4-methyl-2-pyrrolidin-1-ylpentan-1-one has a molecular weight of 314.26 g/mol, XLogP of 4.69, 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)-4-methyl-2-pyrrolidin-1-ylpentan-1-one is sourced from PubChem (CID 165361656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).