1-(3,5-dichlorophenyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile

C12H10Cl2N2O — CID 117022389

IUPAC1-(3,5-dichlorophenyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile
SMILESCC1C(C#N)CC(=O)N1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H10Cl2N2O/c1-7-8(6-15)2-12(17)16(7)11-4-9(13)3-10(14)5-11/h3-5,7-8H,2H2,1H3
InChIKeyFKRYSFCAIIKVSX-UHFFFAOYSA-N
MW269.13 g/mol
LogP3.26
Rot. Bonds1

About 1-(3,5-dichlorophenyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile

1-(3,5-dichlorophenyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile (PubChem CID 117022389) has the molecular formula C12H10Cl2N2O and a molecular weight of 269.13 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile
PubChem CID117022389
Molecular FormulaC12H10Cl2N2O
Molecular Weight269.13 g/mol
Exact Mass268.02
IUPAC Name1-(3,5-dichlorophenyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile
SMILESCC1C(C#N)CC(=O)N1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H10Cl2N2O/c1-7-8(6-15)2-12(17)16(7)11-4-9(13)3-10(14)5-11/h3-5,7-8H,2H2,1H3
InChIKeyFKRYSFCAIIKVSX-UHFFFAOYSA-N
XLogP3.26
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.13
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile?
The IUPAC name of 1-(3,5-dichlorophenyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile (CID 117022389) is 1-(3,5-dichlorophenyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile?
The canonical SMILES for 1-(3,5-dichlorophenyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile is CC1C(C#N)CC(=O)N1c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile?
The InChIKey is FKRYSFCAIIKVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O/c1-7-8(6-15)2-12(17)16(7)11-4-9(13)3-10(14)5-11/h3-5,7-8H,2H2,1H3.
What are the key properties of 1-(3,5-dichlorophenyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile?
1-(3,5-dichlorophenyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile has a molecular weight of 269.13 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-2-methyl-5-oxopyrrolidine-3-carbonitrile is sourced from PubChem (CID 117022389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).