2-methyl-4-[(2S)-pyrrolidin-2-yl]benzonitrile

C12H14N2 — CID 66518349

IUPAC2-methyl-4-[(2S)-pyrrolidin-2-yl]benzonitrile
SMILESCc1cc([C@@H]2CCCN2)ccc1C#N
InChIInChI=1S/C12H14N2/c1-9-7-10(4-5-11(9)8-13)12-3-2-6-14-12/h4-5,7,12,14H,2-3,6H2,1H3/t12-/m0/s1
InChIKeyJFTLTZKITVQKKJ-LBPRGKRZSA-N
MW186.26 g/mol
LogP2.29
Rot. Bonds1

About 2-methyl-4-[(2S)-pyrrolidin-2-yl]benzonitrile

2-methyl-4-[(2S)-pyrrolidin-2-yl]benzonitrile (PubChem CID 66518349) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 2-methyl-4-[(2S)-pyrrolidin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-methyl-4-[(2S)-pyrrolidin-2-yl]benzonitrile
PubChem CID66518349
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name2-methyl-4-[(2S)-pyrrolidin-2-yl]benzonitrile
SMILESCc1cc([C@@H]2CCCN2)ccc1C#N
InChIInChI=1S/C12H14N2/c1-9-7-10(4-5-11(9)8-13)12-3-2-6-14-12/h4-5,7,12,14H,2-3,6H2,1H3/t12-/m0/s1
InChIKeyJFTLTZKITVQKKJ-LBPRGKRZSA-N
XLogP2.29
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-methyl-4-[(2S)-pyrrolidin-2-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(azetidin-2-yl)-2-methylbenzonitrile
CID 55282910
2-hydroxy-5-pyrrolidin-2-ylbenzonitrile
CID 77131425
2-methyl-4-pyrrolidin-2-ylphenol
CID 55283669
(2S)-2-(4-chloro-3-methylphenyl)pyrrolidine
CID 55253037
2-methyl-4-piperidin-4-ylbenzonitrile
CID 68519777
2-methyl-4-[(2R)-piperidin-2-yl]phenol
CID 131198389
2-(3-methylphenyl)pyrrolidine;hydrochloride
CID 45156256
(2R)-2-(4-methylphenyl)pyrrolidine
CID 7047871
N,N,2-trimethyl-5-pyrrolidin-2-ylaniline
CID 117116788
(2S)-2-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidine
CID 66519102
(2R)-2-(4-methyl-3-nitrophenyl)pyrrolidine
CID 66518975
5-[(2S)-pyrrolidin-2-yl]pyridine-2-carbonitrile
CID 55274675

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(2S)-pyrrolidin-2-yl]benzonitrile?
The IUPAC name of 2-methyl-4-[(2S)-pyrrolidin-2-yl]benzonitrile (CID 66518349) is 2-methyl-4-[(2S)-pyrrolidin-2-yl]benzonitrile.
What is the SMILES notation for 2-methyl-4-[(2S)-pyrrolidin-2-yl]benzonitrile?
The canonical SMILES for 2-methyl-4-[(2S)-pyrrolidin-2-yl]benzonitrile is Cc1cc([C@@H]2CCCN2)ccc1C#N.
What is the InChIKey of 2-methyl-4-[(2S)-pyrrolidin-2-yl]benzonitrile?
The InChIKey is JFTLTZKITVQKKJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H14N2/c1-9-7-10(4-5-11(9)8-13)12-3-2-6-14-12/h4-5,7,12,14H,2-3,6H2,1H3/t12-/m0/s1.
What are the key properties of 2-methyl-4-[(2S)-pyrrolidin-2-yl]benzonitrile?
2-methyl-4-[(2S)-pyrrolidin-2-yl]benzonitrile has a molecular weight of 186.26 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(2S)-pyrrolidin-2-yl]benzonitrile is sourced from PubChem (CID 66518349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).