2-nitroprop-2-enyl nitrite

C3H4N2O4 — CID 88730819

IUPAC2-nitroprop-2-enyl nitrite
SMILESC=C(CON=O)[N+](=O)[O-]
InChIInChI=1S/C3H4N2O4/c1-3(5(7)8)2-9-4-6/h1-2H2
InChIKeyRECOVSMNTSYIGV-UHFFFAOYSA-N
MW132.07 g/mol
LogP0.47
Rot. Bonds4

About 2-nitroprop-2-enyl nitrite

2-nitroprop-2-enyl nitrite (PubChem CID 88730819) has the molecular formula C3H4N2O4 and a molecular weight of 132.07 g/mol. Its IUPAC name is 2-nitroprop-2-enyl nitrite.

Molecular Properties

Compound Name2-nitroprop-2-enyl nitrite
PubChem CID88730819
Molecular FormulaC3H4N2O4
Molecular Weight132.07 g/mol
Exact Mass132.02
IUPAC Name2-nitroprop-2-enyl nitrite
SMILESC=C(CON=O)[N+](=O)[O-]
InChIInChI=1S/C3H4N2O4/c1-3(5(7)8)2-9-4-6/h1-2H2
InChIKeyRECOVSMNTSYIGV-UHFFFAOYSA-N
XLogP0.47
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.07
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 2-nitroprop-2-enyl nitrite?
The IUPAC name of 2-nitroprop-2-enyl nitrite (CID 88730819) is 2-nitroprop-2-enyl nitrite.
What is the SMILES notation for 2-nitroprop-2-enyl nitrite?
The canonical SMILES for 2-nitroprop-2-enyl nitrite is C=C(CON=O)[N+](=O)[O-].
What is the InChIKey of 2-nitroprop-2-enyl nitrite?
The InChIKey is RECOVSMNTSYIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2O4/c1-3(5(7)8)2-9-4-6/h1-2H2.
What are the key properties of 2-nitroprop-2-enyl nitrite?
2-nitroprop-2-enyl nitrite has a molecular weight of 132.07 g/mol, XLogP of 0.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitroprop-2-enyl nitrite is sourced from PubChem (CID 88730819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).