5-methyl-2-pyrrolidin-3-ylbenzonitrile

C12H14N2 — CID 130002472

IUPAC5-methyl-2-pyrrolidin-3-ylbenzonitrile
SMILESCc1ccc(C2CCNC2)c(C#N)c1
InChIInChI=1S/C12H14N2/c1-9-2-3-12(11(6-9)7-13)10-4-5-14-8-10/h2-3,6,10,14H,4-5,8H2,1H3
InChIKeyFZLVJTVKXLDTIT-UHFFFAOYSA-N
MW186.26 g/mol
LogP1.94
Rot. Bonds1

About 5-methyl-2-pyrrolidin-3-ylbenzonitrile

5-methyl-2-pyrrolidin-3-ylbenzonitrile (PubChem CID 130002472) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 5-methyl-2-pyrrolidin-3-ylbenzonitrile.

Molecular Properties

Compound Name5-methyl-2-pyrrolidin-3-ylbenzonitrile
PubChem CID130002472
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name5-methyl-2-pyrrolidin-3-ylbenzonitrile
SMILESCc1ccc(C2CCNC2)c(C#N)c1
InChIInChI=1S/C12H14N2/c1-9-2-3-12(11(6-9)7-13)10-4-5-14-8-10/h2-3,6,10,14H,4-5,8H2,1H3
InChIKeyFZLVJTVKXLDTIT-UHFFFAOYSA-N
XLogP1.94
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 ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-hydroxy-2-pyrrolidin-3-ylbenzonitrile
CID 130001602
(3S)-3-(2-iodo-5-methylphenyl)pyrrolidine
CID 130664930
4-methyl-2-[(3S)-pyrrolidin-3-yl]aniline
CID 130706409
4-pyrrolidin-3-ylpyridine-3-carbonitrile
CID 115014147
3-chloro-4-pyrrolidin-3-ylbenzonitrile
CID 84779303
4-(4-fluorophenyl)-2-pyrrolidin-3-ylbenzonitrile
CID 168965451
4-(2-methylpropyl)-2-pyrrolidin-3-ylbenzonitrile
CID 167443572
3-(2,4-dimethylphenyl)piperidine
CID 10535662
2-methyl-4-piperidin-4-ylbenzonitrile
CID 68519777
4-methyl-2-(pyrrolidin-3-ylamino)benzonitrile
CID 62381178
5-methyl-2-(2-pyrrolidin-3-ylethylamino)benzonitrile
CID 107931573
3-pyrrolidin-3-ylbenzonitrile;hydrochloride
CID 139593331

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-pyrrolidin-3-ylbenzonitrile?
The IUPAC name of 5-methyl-2-pyrrolidin-3-ylbenzonitrile (CID 130002472) is 5-methyl-2-pyrrolidin-3-ylbenzonitrile.
What is the SMILES notation for 5-methyl-2-pyrrolidin-3-ylbenzonitrile?
The canonical SMILES for 5-methyl-2-pyrrolidin-3-ylbenzonitrile is Cc1ccc(C2CCNC2)c(C#N)c1.
What is the InChIKey of 5-methyl-2-pyrrolidin-3-ylbenzonitrile?
The InChIKey is FZLVJTVKXLDTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2/c1-9-2-3-12(11(6-9)7-13)10-4-5-14-8-10/h2-3,6,10,14H,4-5,8H2,1H3.
What are the key properties of 5-methyl-2-pyrrolidin-3-ylbenzonitrile?
5-methyl-2-pyrrolidin-3-ylbenzonitrile has a molecular weight of 186.26 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-pyrrolidin-3-ylbenzonitrile is sourced from PubChem (CID 130002472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).