pentan-2-yl nitrite

C5H11NO2 — CID 11007874

IUPACpentan-2-yl nitrite
SMILESCCCC(C)ON=O
InChIInChI=1S/C5H11NO2/c1-3-4-5(2)8-6-7/h5H,3-4H2,1-2H3
InChIKeyPPCIUPZUHKICQG-UHFFFAOYSA-N
MW117.15 g/mol
LogP1.87
Rot. Bonds4

About pentan-2-yl nitrite

pentan-2-yl nitrite (PubChem CID 11007874) has the molecular formula C5H11NO2 and a molecular weight of 117.15 g/mol. Its IUPAC name is pentan-2-yl nitrite.

Molecular Properties

Compound Namepentan-2-yl nitrite
PubChem CID11007874
Molecular FormulaC5H11NO2
Molecular Weight117.15 g/mol
Exact Mass117.08
IUPAC Namepentan-2-yl nitrite
SMILESCCCC(C)ON=O
InChIInChI=1S/C5H11NO2/c1-3-4-5(2)8-6-7/h5H,3-4H2,1-2H3
InChIKeyPPCIUPZUHKICQG-UHFFFAOYSA-N
XLogP1.87
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze pentan-2-yl 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 pentan-2-yl nitrite?
The IUPAC name of pentan-2-yl nitrite (CID 11007874) is pentan-2-yl nitrite.
What is the SMILES notation for pentan-2-yl nitrite?
The canonical SMILES for pentan-2-yl nitrite is CCCC(C)ON=O.
What is the InChIKey of pentan-2-yl nitrite?
The InChIKey is PPCIUPZUHKICQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2/c1-3-4-5(2)8-6-7/h5H,3-4H2,1-2H3.
What are the key properties of pentan-2-yl nitrite?
pentan-2-yl nitrite has a molecular weight of 117.15 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl nitrite is sourced from PubChem (CID 11007874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).