3-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]benzonitrile

C13H16N2 — CID 93392703

IUPAC3-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]benzonitrile
SMILESCc1cc(C#N)ccc1N1CCC[C@H]1C
InChIInChI=1S/C13H16N2/c1-10-8-12(9-14)5-6-13(10)15-7-3-4-11(15)2/h5-6,8,11H,3-4,7H2,1-2H3/t11-/m1/s1
InChIKeyJNVLDNFFXFBGJD-LLVKDONJSA-N
MW200.28 g/mol
LogP2.86
Rot. Bonds1

About 3-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]benzonitrile

3-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]benzonitrile (PubChem CID 93392703) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 3-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]benzonitrile
PubChem CID93392703
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name3-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]benzonitrile
SMILESCc1cc(C#N)ccc1N1CCC[C@H]1C
InChIInChI=1S/C13H16N2/c1-10-8-12(9-14)5-6-13(10)15-7-3-4-11(15)2/h5-6,8,11H,3-4,7H2,1-2H3/t11-/m1/s1
InChIKeyJNVLDNFFXFBGJD-LLVKDONJSA-N
XLogP2.86
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,3-dimethylpiperidin-1-yl)-3-methylbenzonitrile
CID 55040279
3-amino-4-[(2R)-2-methylpiperidin-1-yl]benzonitrile
CID 30031874
1-(4-cyano-2-methylphenyl)pyrrolidine-2-carboxylic acid
CID 60930016
1-(4-chloro-2-methylphenyl)-2-methylpyrrolidine
CID 146272450
2-[1-(4-cyano-2-methylphenyl)pyrrolidin-2-yl]acetic acid
CID 61371884
3-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)benzonitrile
CID 63511241
3-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 114481019
3-methyl-4-piperidin-1-ylbenzonitrile
CID 60929306
5-fluoro-2-(2-methylpyrrolidin-1-yl)benzonitrile
CID 63668185
4-(4-methoxypiperidin-1-yl)-3-methylbenzonitrile
CID 54934420
N'-hydroxy-3-methyl-4-(2-methylpyrrolidin-1-yl)benzenecarboximidamide
CID 54882615
1-(4-cyano-2-methylphenyl)piperidine-4-carboxylic acid
CID 55025142

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]benzonitrile?
The IUPAC name of 3-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]benzonitrile (CID 93392703) is 3-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 3-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]benzonitrile is Cc1cc(C#N)ccc1N1CCC[C@H]1C.
What is the InChIKey of 3-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]benzonitrile?
The InChIKey is JNVLDNFFXFBGJD-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16N2/c1-10-8-12(9-14)5-6-13(10)15-7-3-4-11(15)2/h5-6,8,11H,3-4,7H2,1-2H3/t11-/m1/s1.
What are the key properties of 3-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]benzonitrile?
3-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]benzonitrile has a molecular weight of 200.28 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 93392703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).