2-methyl-3-pyrrolidin-1-ylbenzonitrile

C12H14N2 — CID 90003255

IUPAC2-methyl-3-pyrrolidin-1-ylbenzonitrile
SMILESCc1c(C#N)cccc1N1CCCC1
InChIInChI=1S/C12H14N2/c1-10-11(9-13)5-4-6-12(10)14-7-2-3-8-14/h4-6H,2-3,7-8H2,1H3
InChIKeyZNLNSCGKAVVYRE-UHFFFAOYSA-N
MW186.26 g/mol
LogP2.47
Rot. Bonds1

About 2-methyl-3-pyrrolidin-1-ylbenzonitrile

2-methyl-3-pyrrolidin-1-ylbenzonitrile (PubChem CID 90003255) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 2-methyl-3-pyrrolidin-1-ylbenzonitrile.

Molecular Properties

Compound Name2-methyl-3-pyrrolidin-1-ylbenzonitrile
PubChem CID90003255
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name2-methyl-3-pyrrolidin-1-ylbenzonitrile
SMILESCc1c(C#N)cccc1N1CCCC1
InChIInChI=1S/C12H14N2/c1-10-11(9-13)5-4-6-12(10)14-7-2-3-8-14/h4-6H,2-3,7-8H2,1H3
InChIKeyZNLNSCGKAVVYRE-UHFFFAOYSA-N
XLogP2.47
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-pyrrolidin-1-ylbenzonitrile?
The IUPAC name of 2-methyl-3-pyrrolidin-1-ylbenzonitrile (CID 90003255) is 2-methyl-3-pyrrolidin-1-ylbenzonitrile.
What is the SMILES notation for 2-methyl-3-pyrrolidin-1-ylbenzonitrile?
The canonical SMILES for 2-methyl-3-pyrrolidin-1-ylbenzonitrile is Cc1c(C#N)cccc1N1CCCC1.
What is the InChIKey of 2-methyl-3-pyrrolidin-1-ylbenzonitrile?
The InChIKey is ZNLNSCGKAVVYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2/c1-10-11(9-13)5-4-6-12(10)14-7-2-3-8-14/h4-6H,2-3,7-8H2,1H3.
What are the key properties of 2-methyl-3-pyrrolidin-1-ylbenzonitrile?
2-methyl-3-pyrrolidin-1-ylbenzonitrile has a molecular weight of 186.26 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-pyrrolidin-1-ylbenzonitrile is sourced from PubChem (CID 90003255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).