propyl nitrite

C3H7NO2 — CID 10979

IUPACpropyl nitrite
SMILESCCCON=O
InChIInChI=1S/C3H7NO2/c1-2-3-6-4-5/h2-3H2,1H3
InChIKeyKAOQVXHBVNKNHA-UHFFFAOYSA-N
MW89.09 g/mol
LogP1.09
Rot. Bonds3

About propyl nitrite

propyl nitrite (PubChem CID 10979) has the molecular formula C3H7NO2 and a molecular weight of 89.09 g/mol. Its IUPAC name is propyl nitrite.

Molecular Properties

Compound Namepropyl nitrite
PubChem CID10979
Molecular FormulaC3H7NO2
Molecular Weight89.09 g/mol
Exact Mass89.05
IUPAC Namepropyl nitrite
SMILESCCCON=O
InChIInChI=1S/C3H7NO2/c1-2-3-6-4-5/h2-3H2,1H3
InChIKeyKAOQVXHBVNKNHA-UHFFFAOYSA-N
XLogP1.09
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50089.09
LogP ≤ 51.09
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'}

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Frequently Asked Questions

What is the IUPAC name of propyl nitrite?
The IUPAC name of propyl nitrite (CID 10979) is propyl nitrite.
What is the SMILES notation for propyl nitrite?
The canonical SMILES for propyl nitrite is CCCON=O.
What is the InChIKey of propyl nitrite?
The InChIKey is KAOQVXHBVNKNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO2/c1-2-3-6-4-5/h2-3H2,1H3.
What are the key properties of propyl nitrite?
propyl nitrite has a molecular weight of 89.09 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl nitrite is sourced from PubChem (CID 10979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).