4-pyrrol-1-ylbutanenitrile

C8H10N2 — CID 10441751

IUPAC4-pyrrol-1-ylbutanenitrile
SMILESN#CCCCn1cccc1
InChIInChI=1S/C8H10N2/c9-5-1-2-6-10-7-3-4-8-10/h3-4,7-8H,1-2,6H2
InChIKeyAVSJSJJZKUMMSF-UHFFFAOYSA-N
MW134.18 g/mol
LogP1.79
Rot. Bonds3

About 4-pyrrol-1-ylbutanenitrile

4-pyrrol-1-ylbutanenitrile (PubChem CID 10441751) has the molecular formula C8H10N2 and a molecular weight of 134.18 g/mol. Its IUPAC name is 4-pyrrol-1-ylbutanenitrile.

Molecular Properties

Compound Name4-pyrrol-1-ylbutanenitrile
PubChem CID10441751
Molecular FormulaC8H10N2
Molecular Weight134.18 g/mol
Exact Mass134.08
IUPAC Name4-pyrrol-1-ylbutanenitrile
SMILESN#CCCCn1cccc1
InChIInChI=1S/C8H10N2/c9-5-1-2-6-10-7-3-4-8-10/h3-4,7-8H,1-2,6H2
InChIKeyAVSJSJJZKUMMSF-UHFFFAOYSA-N
XLogP1.79
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-pyrrol-1-ylbutanenitrile?
The IUPAC name of 4-pyrrol-1-ylbutanenitrile (CID 10441751) is 4-pyrrol-1-ylbutanenitrile.
What is the SMILES notation for 4-pyrrol-1-ylbutanenitrile?
The canonical SMILES for 4-pyrrol-1-ylbutanenitrile is N#CCCCn1cccc1.
What is the InChIKey of 4-pyrrol-1-ylbutanenitrile?
The InChIKey is AVSJSJJZKUMMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2/c9-5-1-2-6-10-7-3-4-8-10/h3-4,7-8H,1-2,6H2.
What are the key properties of 4-pyrrol-1-ylbutanenitrile?
4-pyrrol-1-ylbutanenitrile has a molecular weight of 134.18 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrol-1-ylbutanenitrile is sourced from PubChem (CID 10441751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).