2-methyl-2-pyrrol-1-ylbutanenitrile

C9H12N2 — CID 79686860

IUPAC2-methyl-2-pyrrol-1-ylbutanenitrile
SMILESCCC(C)(C#N)n1cccc1
InChIInChI=1S/C9H12N2/c1-3-9(2,8-10)11-6-4-5-7-11/h4-7H,3H2,1-2H3
InChIKeyPKPIZCCHZAYFGA-UHFFFAOYSA-N
MW148.21 g/mol
LogP2.14
Rot. Bonds2

About 2-methyl-2-pyrrol-1-ylbutanenitrile

2-methyl-2-pyrrol-1-ylbutanenitrile (PubChem CID 79686860) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 2-methyl-2-pyrrol-1-ylbutanenitrile.

Molecular Properties

Compound Name2-methyl-2-pyrrol-1-ylbutanenitrile
PubChem CID79686860
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name2-methyl-2-pyrrol-1-ylbutanenitrile
SMILESCCC(C)(C#N)n1cccc1
InChIInChI=1S/C9H12N2/c1-3-9(2,8-10)11-6-4-5-7-11/h4-7H,3H2,1-2H3
InChIKeyPKPIZCCHZAYFGA-UHFFFAOYSA-N
XLogP2.14
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-pyrrol-1-ylbutanenitrile?
The IUPAC name of 2-methyl-2-pyrrol-1-ylbutanenitrile (CID 79686860) is 2-methyl-2-pyrrol-1-ylbutanenitrile.
What is the SMILES notation for 2-methyl-2-pyrrol-1-ylbutanenitrile?
The canonical SMILES for 2-methyl-2-pyrrol-1-ylbutanenitrile is CCC(C)(C#N)n1cccc1.
What is the InChIKey of 2-methyl-2-pyrrol-1-ylbutanenitrile?
The InChIKey is PKPIZCCHZAYFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c1-3-9(2,8-10)11-6-4-5-7-11/h4-7H,3H2,1-2H3.
What are the key properties of 2-methyl-2-pyrrol-1-ylbutanenitrile?
2-methyl-2-pyrrol-1-ylbutanenitrile has a molecular weight of 148.21 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-pyrrol-1-ylbutanenitrile is sourced from PubChem (CID 79686860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).