3-nitrosooxypropyl nitrite

C3H6N2O4 — CID 10154077

IUPAC3-nitrosooxypropyl nitrite
SMILESO=NOCCCON=O
InChIInChI=1S/C3H6N2O4/c6-4-8-2-1-3-9-5-7/h1-3H2
InChIKeyJWRBFOWQYXGSAX-UHFFFAOYSA-N
MW134.09 g/mol
LogP0.77
Rot. Bonds6

About 3-nitrosooxypropyl nitrite

3-nitrosooxypropyl nitrite (PubChem CID 10154077) has the molecular formula C3H6N2O4 and a molecular weight of 134.09 g/mol. Its IUPAC name is 3-nitrosooxypropyl nitrite.

Molecular Properties

Compound Name3-nitrosooxypropyl nitrite
PubChem CID10154077
Molecular FormulaC3H6N2O4
Molecular Weight134.09 g/mol
Exact Mass134.03
IUPAC Name3-nitrosooxypropyl nitrite
SMILESO=NOCCCON=O
InChIInChI=1S/C3H6N2O4/c6-4-8-2-1-3-9-5-7/h1-3H2
InChIKeyJWRBFOWQYXGSAX-UHFFFAOYSA-N
XLogP0.77
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.09
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-nitrosooxypropyl 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 3-nitrosooxypropyl nitrite?
The IUPAC name of 3-nitrosooxypropyl nitrite (CID 10154077) is 3-nitrosooxypropyl nitrite.
What is the SMILES notation for 3-nitrosooxypropyl nitrite?
The canonical SMILES for 3-nitrosooxypropyl nitrite is O=NOCCCON=O.
What is the InChIKey of 3-nitrosooxypropyl nitrite?
The InChIKey is JWRBFOWQYXGSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N2O4/c6-4-8-2-1-3-9-5-7/h1-3H2.
What are the key properties of 3-nitrosooxypropyl nitrite?
3-nitrosooxypropyl nitrite has a molecular weight of 134.09 g/mol, XLogP of 0.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrosooxypropyl nitrite is sourced from PubChem (CID 10154077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).