3-methyl-2-(1H-pyrrol-3-ylmethyl)butanenitrile

C10H14N2 — CID 116931700

IUPAC3-methyl-2-(1H-pyrrol-3-ylmethyl)butanenitrile
SMILESCC(C)C(C#N)Cc1cc[nH]c1
InChIInChI=1S/C10H14N2/c1-8(2)10(6-11)5-9-3-4-12-7-9/h3-4,7-8,10,12H,5H2,1-2H3
InChIKeyJLNVGXKWJPSGPV-UHFFFAOYSA-N
MW162.24 g/mol
LogP2.35
Rot. Bonds3

About 3-methyl-2-(1H-pyrrol-3-ylmethyl)butanenitrile

3-methyl-2-(1H-pyrrol-3-ylmethyl)butanenitrile (PubChem CID 116931700) has the molecular formula C10H14N2 and a molecular weight of 162.24 g/mol. Its IUPAC name is 3-methyl-2-(1H-pyrrol-3-ylmethyl)butanenitrile.

Molecular Properties

Compound Name3-methyl-2-(1H-pyrrol-3-ylmethyl)butanenitrile
PubChem CID116931700
Molecular FormulaC10H14N2
Molecular Weight162.24 g/mol
Exact Mass162.12
IUPAC Name3-methyl-2-(1H-pyrrol-3-ylmethyl)butanenitrile
SMILESCC(C)C(C#N)Cc1cc[nH]c1
InChIInChI=1S/C10H14N2/c1-8(2)10(6-11)5-9-3-4-12-7-9/h3-4,7-8,10,12H,5H2,1-2H3
InChIKeyJLNVGXKWJPSGPV-UHFFFAOYSA-N
XLogP2.35
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.24
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-methyl-2-[[methyl(1H-pyrrol-3-ylmethyl)amino]methyl]butanenitrile
CID 115254569
2-[(4-ethylphenyl)methyl]-3-methylbutanenitrile
CID 116931635
2-benzyl-3-methylbutanenitrile;N-methylmethanamine
CID 21389679
N,3-dimethyl-2-(1H-pyrrol-3-ylmethyl)butan-1-amine
CID 116931194
2-[(3,4-dimethylphenyl)methyl]-3-methylbutanenitrile
CID 116931638
3-methyl-2-(naphthalen-2-ylmethyl)butanenitrile
CID 116931777
3-methyl-2-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanenitrile
CID 116931741
2-[dimethylamino(1H-pyrrol-3-yl)methyl]butanenitrile
CID 116913716
2-(1H-pyrrol-3-yl)butanenitrile
CID 116834273
2-cyano-N-(1H-pyrrol-3-ylmethyl)pentanamide
CID 106384976
3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]butanenitrile
CID 116931742
N-propan-2-yloxy-1-(1H-pyrrol-3-yl)methanamine
CID 131223122

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1H-pyrrol-3-ylmethyl)butanenitrile?
The IUPAC name of 3-methyl-2-(1H-pyrrol-3-ylmethyl)butanenitrile (CID 116931700) is 3-methyl-2-(1H-pyrrol-3-ylmethyl)butanenitrile.
What is the SMILES notation for 3-methyl-2-(1H-pyrrol-3-ylmethyl)butanenitrile?
The canonical SMILES for 3-methyl-2-(1H-pyrrol-3-ylmethyl)butanenitrile is CC(C)C(C#N)Cc1cc[nH]c1.
What is the InChIKey of 3-methyl-2-(1H-pyrrol-3-ylmethyl)butanenitrile?
The InChIKey is JLNVGXKWJPSGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2/c1-8(2)10(6-11)5-9-3-4-12-7-9/h3-4,7-8,10,12H,5H2,1-2H3.
What are the key properties of 3-methyl-2-(1H-pyrrol-3-ylmethyl)butanenitrile?
3-methyl-2-(1H-pyrrol-3-ylmethyl)butanenitrile has a molecular weight of 162.24 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1H-pyrrol-3-ylmethyl)butanenitrile is sourced from PubChem (CID 116931700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).