1-butylpyrrole-3-carbonitrile

C9H12N2 — CID 130748337

IUPAC1-butylpyrrole-3-carbonitrile
SMILESCCCCn1ccc(C#N)c1
InChIInChI=1S/C9H12N2/c1-2-3-5-11-6-4-9(7-10)8-11/h4,6,8H,2-3,5H2,1H3
InChIKeyGCGFQCNQGBRFPZ-UHFFFAOYSA-N
MW148.21 g/mol
LogP2.16
Rot. Bonds3

About 1-butylpyrrole-3-carbonitrile

1-butylpyrrole-3-carbonitrile (PubChem CID 130748337) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 1-butylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-butylpyrrole-3-carbonitrile
PubChem CID130748337
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name1-butylpyrrole-3-carbonitrile
SMILESCCCCn1ccc(C#N)c1
InChIInChI=1S/C9H12N2/c1-2-3-5-11-6-4-9(7-10)8-11/h4,6,8H,2-3,5H2,1H3
InChIKeyGCGFQCNQGBRFPZ-UHFFFAOYSA-N
XLogP2.16
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-butylpyrrole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butylpyrrole-3-carbonitrile?
The IUPAC name of 1-butylpyrrole-3-carbonitrile (CID 130748337) is 1-butylpyrrole-3-carbonitrile.
What is the SMILES notation for 1-butylpyrrole-3-carbonitrile?
The canonical SMILES for 1-butylpyrrole-3-carbonitrile is CCCCn1ccc(C#N)c1.
What is the InChIKey of 1-butylpyrrole-3-carbonitrile?
The InChIKey is GCGFQCNQGBRFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c1-2-3-5-11-6-4-9(7-10)8-11/h4,6,8H,2-3,5H2,1H3.
What are the key properties of 1-butylpyrrole-3-carbonitrile?
1-butylpyrrole-3-carbonitrile has a molecular weight of 148.21 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylpyrrole-3-carbonitrile is sourced from PubChem (CID 130748337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).