prop-2-enyl nitrite

C3H5NO2 — CID 22731111

IUPACprop-2-enyl nitrite
SMILESC=CCON=O
InChIInChI=1S/C3H5NO2/c1-2-3-6-4-5/h2H,1,3H2
InChIKeyKOCULKWDAAMDET-UHFFFAOYSA-N
MW87.08 g/mol
LogP0.87
Rot. Bonds3

About prop-2-enyl nitrite

prop-2-enyl nitrite (PubChem CID 22731111) has the molecular formula C3H5NO2 and a molecular weight of 87.08 g/mol. Its IUPAC name is prop-2-enyl nitrite.

Molecular Properties

Compound Nameprop-2-enyl nitrite
PubChem CID22731111
Molecular FormulaC3H5NO2
Molecular Weight87.08 g/mol
Exact Mass87.03
IUPAC Nameprop-2-enyl nitrite
SMILESC=CCON=O
InChIInChI=1S/C3H5NO2/c1-2-3-6-4-5/h2H,1,3H2
InChIKeyKOCULKWDAAMDET-UHFFFAOYSA-N
XLogP0.87
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50087.08
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 prop-2-enyl nitrite?
The IUPAC name of prop-2-enyl nitrite (CID 22731111) is prop-2-enyl nitrite.
What is the SMILES notation for prop-2-enyl nitrite?
The canonical SMILES for prop-2-enyl nitrite is C=CCON=O.
What is the InChIKey of prop-2-enyl nitrite?
The InChIKey is KOCULKWDAAMDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5NO2/c1-2-3-6-4-5/h2H,1,3H2.
What are the key properties of prop-2-enyl nitrite?
prop-2-enyl nitrite has a molecular weight of 87.08 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl nitrite is sourced from PubChem (CID 22731111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).