1-oxobutan-2-yl nitrite

C4H7NO3 — CID 59256243

IUPAC1-oxobutan-2-yl nitrite
SMILESCCC(C=O)ON=O
InChIInChI=1S/C4H7NO3/c1-2-4(3-6)8-5-7/h3-4H,2H2,1H3
InChIKeyBMMCOKLBIJPGSF-UHFFFAOYSA-N
MW117.10 g/mol
LogP0.66
Rot. Bonds4

About 1-oxobutan-2-yl nitrite

1-oxobutan-2-yl nitrite (PubChem CID 59256243) has the molecular formula C4H7NO3 and a molecular weight of 117.10 g/mol. Its IUPAC name is 1-oxobutan-2-yl nitrite.

Molecular Properties

Compound Name1-oxobutan-2-yl nitrite
PubChem CID59256243
Molecular FormulaC4H7NO3
Molecular Weight117.10 g/mol
Exact Mass117.04
IUPAC Name1-oxobutan-2-yl nitrite
SMILESCCC(C=O)ON=O
InChIInChI=1S/C4H7NO3/c1-2-4(3-6)8-5-7/h3-4H,2H2,1H3
InChIKeyBMMCOKLBIJPGSF-UHFFFAOYSA-N
XLogP0.66
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.10
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 1-oxobutan-2-yl nitrite?
The IUPAC name of 1-oxobutan-2-yl nitrite (CID 59256243) is 1-oxobutan-2-yl nitrite.
What is the SMILES notation for 1-oxobutan-2-yl nitrite?
The canonical SMILES for 1-oxobutan-2-yl nitrite is CCC(C=O)ON=O.
What is the InChIKey of 1-oxobutan-2-yl nitrite?
The InChIKey is BMMCOKLBIJPGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO3/c1-2-4(3-6)8-5-7/h3-4H,2H2,1H3.
What are the key properties of 1-oxobutan-2-yl nitrite?
1-oxobutan-2-yl nitrite has a molecular weight of 117.10 g/mol, XLogP of 0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxobutan-2-yl nitrite is sourced from PubChem (CID 59256243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).