5-pyrrol-1-ylpentanenitrile

C9H12N2 — CID 10261235

IUPAC5-pyrrol-1-ylpentanenitrile
SMILESN#CCCCCn1cccc1
InChIInChI=1S/C9H12N2/c10-6-2-1-3-7-11-8-4-5-9-11/h4-5,8-9H,1-3,7H2
InChIKeyQZFYJAUAXZSRTO-UHFFFAOYSA-N
MW148.21 g/mol
LogP2.18
Rot. Bonds4

About 5-pyrrol-1-ylpentanenitrile

5-pyrrol-1-ylpentanenitrile (PubChem CID 10261235) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 5-pyrrol-1-ylpentanenitrile.

Molecular Properties

Compound Name5-pyrrol-1-ylpentanenitrile
PubChem CID10261235
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name5-pyrrol-1-ylpentanenitrile
SMILESN#CCCCCn1cccc1
InChIInChI=1S/C9H12N2/c10-6-2-1-3-7-11-8-4-5-9-11/h4-5,8-9H,1-3,7H2
InChIKeyQZFYJAUAXZSRTO-UHFFFAOYSA-N
XLogP2.18
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 52.18
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 5-pyrrol-1-ylpentanenitrile?
The IUPAC name of 5-pyrrol-1-ylpentanenitrile (CID 10261235) is 5-pyrrol-1-ylpentanenitrile.
What is the SMILES notation for 5-pyrrol-1-ylpentanenitrile?
The canonical SMILES for 5-pyrrol-1-ylpentanenitrile is N#CCCCCn1cccc1.
What is the InChIKey of 5-pyrrol-1-ylpentanenitrile?
The InChIKey is QZFYJAUAXZSRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c10-6-2-1-3-7-11-8-4-5-9-11/h4-5,8-9H,1-3,7H2.
What are the key properties of 5-pyrrol-1-ylpentanenitrile?
5-pyrrol-1-ylpentanenitrile has a molecular weight of 148.21 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyrrol-1-ylpentanenitrile is sourced from PubChem (CID 10261235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).