4-(1H-pyrrol-3-yl)butanenitrile

C8H10N2 — CID 556805

IUPAC4-(1H-pyrrol-3-yl)butanenitrile
SMILESN#CCCCc1cc[nH]c1
InChIInChI=1S/C8H10N2/c9-5-2-1-3-8-4-6-10-7-8/h4,6-7,10H,1-3H2
InChIKeyIGWYKZVYRILASN-UHFFFAOYSA-N
MW134.18 g/mol
LogP1.86
Rot. Bonds3

About 4-(1H-pyrrol-3-yl)butanenitrile

4-(1H-pyrrol-3-yl)butanenitrile (PubChem CID 556805) has the molecular formula C8H10N2 and a molecular weight of 134.18 g/mol. Its IUPAC name is 4-(1H-pyrrol-3-yl)butanenitrile.

Molecular Properties

Compound Name4-(1H-pyrrol-3-yl)butanenitrile
PubChem CID556805
Molecular FormulaC8H10N2
Molecular Weight134.18 g/mol
Exact Mass134.08
IUPAC Name4-(1H-pyrrol-3-yl)butanenitrile
SMILESN#CCCCc1cc[nH]c1
InChIInChI=1S/C8H10N2/c9-5-2-1-3-8-4-6-10-7-8/h4,6-7,10H,1-3H2
InChIKeyIGWYKZVYRILASN-UHFFFAOYSA-N
XLogP1.86
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(1H-pyrrol-3-yl)butanenitrile 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 4-(1H-pyrrol-3-yl)butanenitrile?
The IUPAC name of 4-(1H-pyrrol-3-yl)butanenitrile (CID 556805) is 4-(1H-pyrrol-3-yl)butanenitrile.
What is the SMILES notation for 4-(1H-pyrrol-3-yl)butanenitrile?
The canonical SMILES for 4-(1H-pyrrol-3-yl)butanenitrile is N#CCCCc1cc[nH]c1.
What is the InChIKey of 4-(1H-pyrrol-3-yl)butanenitrile?
The InChIKey is IGWYKZVYRILASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2/c9-5-2-1-3-8-4-6-10-7-8/h4,6-7,10H,1-3H2.
What are the key properties of 4-(1H-pyrrol-3-yl)butanenitrile?
4-(1H-pyrrol-3-yl)butanenitrile has a molecular weight of 134.18 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-pyrrol-3-yl)butanenitrile is sourced from PubChem (CID 556805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).