5-[3-(hydroxymethyl)pyrrol-1-yl]pentanenitrile

C10H14N2O — CID 66398063

IUPAC5-[3-(hydroxymethyl)pyrrol-1-yl]pentanenitrile
SMILESN#CCCCCn1ccc(CO)c1
InChIInChI=1S/C10H14N2O/c11-5-2-1-3-6-12-7-4-10(8-12)9-13/h4,7-8,13H,1-3,6,9H2
InChIKeyBTEGPZYKWBVHQY-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.67
Rot. Bonds5

About 5-[3-(hydroxymethyl)pyrrol-1-yl]pentanenitrile

5-[3-(hydroxymethyl)pyrrol-1-yl]pentanenitrile (PubChem CID 66398063) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is 5-[3-(hydroxymethyl)pyrrol-1-yl]pentanenitrile.

Molecular Properties

Compound Name5-[3-(hydroxymethyl)pyrrol-1-yl]pentanenitrile
PubChem CID66398063
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name5-[3-(hydroxymethyl)pyrrol-1-yl]pentanenitrile
SMILESN#CCCCCn1ccc(CO)c1
InChIInChI=1S/C10H14N2O/c11-5-2-1-3-6-12-7-4-10(8-12)9-13/h4,7-8,13H,1-3,6,9H2
InChIKeyBTEGPZYKWBVHQY-UHFFFAOYSA-N
XLogP1.67
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[3-(hydroxymethyl)pyrrol-1-yl]pentanenitrile?
The IUPAC name of 5-[3-(hydroxymethyl)pyrrol-1-yl]pentanenitrile (CID 66398063) is 5-[3-(hydroxymethyl)pyrrol-1-yl]pentanenitrile.
What is the SMILES notation for 5-[3-(hydroxymethyl)pyrrol-1-yl]pentanenitrile?
The canonical SMILES for 5-[3-(hydroxymethyl)pyrrol-1-yl]pentanenitrile is N#CCCCCn1ccc(CO)c1.
What is the InChIKey of 5-[3-(hydroxymethyl)pyrrol-1-yl]pentanenitrile?
The InChIKey is BTEGPZYKWBVHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c11-5-2-1-3-6-12-7-4-10(8-12)9-13/h4,7-8,13H,1-3,6,9H2.
What are the key properties of 5-[3-(hydroxymethyl)pyrrol-1-yl]pentanenitrile?
5-[3-(hydroxymethyl)pyrrol-1-yl]pentanenitrile has a molecular weight of 178.23 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(hydroxymethyl)pyrrol-1-yl]pentanenitrile is sourced from PubChem (CID 66398063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).