1-(3-chloro-4-methylphenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile

C14H15ClN2O — CID 117023194

IUPAC1-(3-chloro-4-methylphenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile
SMILESCc1ccc(N2C(=O)CC(C#N)C2(C)C)cc1Cl
InChIInChI=1S/C14H15ClN2O/c1-9-4-5-11(7-12(9)15)17-13(18)6-10(8-16)14(17,2)3/h4-5,7,10H,6H2,1-3H3
InChIKeyHXTYOFRMMRLWCF-UHFFFAOYSA-N
MW262.74 g/mol
LogP3.30
Rot. Bonds1

About 1-(3-chloro-4-methylphenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile

1-(3-chloro-4-methylphenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile (PubChem CID 117023194) has the molecular formula C14H15ClN2O and a molecular weight of 262.74 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile
PubChem CID117023194
Molecular FormulaC14H15ClN2O
Molecular Weight262.74 g/mol
Exact Mass262.09
IUPAC Name1-(3-chloro-4-methylphenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile
SMILESCc1ccc(N2C(=O)CC(C#N)C2(C)C)cc1Cl
InChIInChI=1S/C14H15ClN2O/c1-9-4-5-11(7-12(9)15)17-13(18)6-10(8-16)14(17,2)3/h4-5,7,10H,6H2,1-3H3
InChIKeyHXTYOFRMMRLWCF-UHFFFAOYSA-N
XLogP3.30
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-3-methylphenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile
CID 117023211
1-(4-cyanophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile
CID 117023215
1-(3-chloro-4-methylphenyl)-2,2-dimethylpiperidine-4-carbonitrile
CID 117020289
1-(3-chloro-4-methylphenyl)piperidine-4-carbonitrile
CID 117003345
(1R,2S,6R,7S)-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone
CID 98141193
4-amino-1-(4-bromo-3-methylphenyl)-5,5-dimethylpyrrolidin-2-one
CID 117023303
3-(3-chloro-4-methylphenyl)-4-oxo-2-phenyl-1H-quinazoline-2-carbonitrile
CID 6423102
(3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94075786
(1R,2S,6S,7S)-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541589
(1R,2R,6R,7R)-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124719336
2-[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]isoindole-1,3-dione
CID 3028978
(3aR,4S,7R,7aR)-2-(3-chloro-4-methylphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 6544857

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile (CID 117023194) is 1-(3-chloro-4-methylphenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile is Cc1ccc(N2C(=O)CC(C#N)C2(C)C)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile?
The InChIKey is HXTYOFRMMRLWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O/c1-9-4-5-11(7-12(9)15)17-13(18)6-10(8-16)14(17,2)3/h4-5,7,10H,6H2,1-3H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile?
1-(3-chloro-4-methylphenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile has a molecular weight of 262.74 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile is sourced from PubChem (CID 117023194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).