pentyl nitrite

C5H11NO2 — CID 10026

IUPACpentyl nitrite
SMILESCCCCCON=O
InChIInChI=1S/C5H11NO2/c1-2-3-4-5-8-6-7/h2-5H2,1H3
InChIKeyCSDTZUBPSYWZDX-UHFFFAOYSA-N
MW117.15 g/mol
LogP1.87
Rot. Bonds5

About pentyl nitrite

pentyl nitrite (PubChem CID 10026) has the molecular formula C5H11NO2 and a molecular weight of 117.15 g/mol. Its IUPAC name is pentyl nitrite.

Molecular Properties

Compound Namepentyl nitrite
PubChem CID10026
Molecular FormulaC5H11NO2
Molecular Weight117.15 g/mol
Exact Mass117.08
IUPAC Namepentyl nitrite
SMILESCCCCCON=O
InChIInChI=1S/C5H11NO2/c1-2-3-4-5-8-6-7/h2-5H2,1H3
InChIKeyCSDTZUBPSYWZDX-UHFFFAOYSA-N
XLogP1.87
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.15
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze pentyl nitrite 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 pentyl nitrite?
The IUPAC name of pentyl nitrite (CID 10026) is pentyl nitrite.
What is the SMILES notation for pentyl nitrite?
The canonical SMILES for pentyl nitrite is CCCCCON=O.
What is the InChIKey of pentyl nitrite?
The InChIKey is CSDTZUBPSYWZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2/c1-2-3-4-5-8-6-7/h2-5H2,1H3.
What are the key properties of pentyl nitrite?
pentyl nitrite has a molecular weight of 117.15 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl nitrite is sourced from PubChem (CID 10026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).