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

C14H17ClN2 — CID 117018322

IUPAC1-(4-chloro-2-methylphenyl)-5,5-dimethylpyrrolidine-3-carbonitrile
SMILESCc1cc(Cl)ccc1N1CC(C#N)CC1(C)C
InChIInChI=1S/C14H17ClN2/c1-10-6-12(15)4-5-13(10)17-9-11(8-16)7-14(17,2)3/h4-6,11H,7,9H2,1-3H3
InChIKeyHOMQGPPRJDRTJC-UHFFFAOYSA-N
MW248.76 g/mol
LogP3.78
Rot. Bonds1

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

1-(4-chloro-2-methylphenyl)-5,5-dimethylpyrrolidine-3-carbonitrile (PubChem CID 117018322) has the molecular formula C14H17ClN2 and a molecular weight of 248.76 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-5,5-dimethylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-5,5-dimethylpyrrolidine-3-carbonitrile
PubChem CID117018322
Molecular FormulaC14H17ClN2
Molecular Weight248.76 g/mol
Exact Mass248.11
IUPAC Name1-(4-chloro-2-methylphenyl)-5,5-dimethylpyrrolidine-3-carbonitrile
SMILESCc1cc(Cl)ccc1N1CC(C#N)CC1(C)C
InChIInChI=1S/C14H17ClN2/c1-10-6-12(15)4-5-13(10)17-9-11(8-16)7-14(17,2)3/h4-6,11H,7,9H2,1-3H3
InChIKeyHOMQGPPRJDRTJC-UHFFFAOYSA-N
XLogP3.78
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.76
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-fluorophenyl)-5,5-dimethylpyrrolidine-3-carbonitrile
CID 117018324
1-(4-bromo-2-methylphenyl)-2,2-dimethylpiperidine-4-carbonitrile
CID 117020305
3-(4-chloro-2-methylphenyl)-2-oxo-1,3-oxazinane-5-carbonitrile
CID 117010581
1-(3-chloro-4-methylphenyl)-2,2-dimethylpiperidine-4-carbonitrile
CID 117020289
[1-(4-chloro-2-methylphenyl)-2,2-dimethylpyrrolidin-3-yl]methanamine
CID 117017658
1-(4-chloro-2-methylphenyl)-6,6-dimethylpiperidin-3-one
CID 117020944
1-(5-chloro-2-methylphenyl)aziridine-2-carbonitrile
CID 117009821
3-amino-1-(4-chloro-2-methylphenyl)pyrrolidine-3-carbonitrile
CID 117012987
6,6-dimethyl-1-(2,4,6-trimethylphenyl)piperidine-3-carbonitrile
CID 117021180
2-[[1-(4-chloro-2-methylphenyl)piperidin-3-yl]amino]acetonitrile
CID 117004800
2-[4-(4-bromo-2-methylphenyl)-1,5,5-trimethylpiperazin-2-yl]acetonitrile
CID 84610854
[1-(4-bromo-2-methylphenyl)-5,5-dimethylpyrrolidin-3-yl]methanol
CID 117018900

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-5,5-dimethylpyrrolidine-3-carbonitrile?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-5,5-dimethylpyrrolidine-3-carbonitrile (CID 117018322) is 1-(4-chloro-2-methylphenyl)-5,5-dimethylpyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-5,5-dimethylpyrrolidine-3-carbonitrile?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-5,5-dimethylpyrrolidine-3-carbonitrile is Cc1cc(Cl)ccc1N1CC(C#N)CC1(C)C.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-5,5-dimethylpyrrolidine-3-carbonitrile?
The InChIKey is HOMQGPPRJDRTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2/c1-10-6-12(15)4-5-13(10)17-9-11(8-16)7-14(17,2)3/h4-6,11H,7,9H2,1-3H3.
What are the key properties of 1-(4-chloro-2-methylphenyl)-5,5-dimethylpyrrolidine-3-carbonitrile?
1-(4-chloro-2-methylphenyl)-5,5-dimethylpyrrolidine-3-carbonitrile has a molecular weight of 248.76 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-5,5-dimethylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 117018322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).