buta-1,3-dienyl nitrite

C4H5NO2 — CID 54548114

IUPACbuta-1,3-dienyl nitrite
SMILESC=CC=CON=O
InChIInChI=1S/C4H5NO2/c1-2-3-4-7-5-6/h2-4H,1H2
InChIKeyZHZQQJJFVSQSOP-UHFFFAOYSA-N
MW99.09 g/mol
LogP1.38
Rot. Bonds3

About buta-1,3-dienyl nitrite

buta-1,3-dienyl nitrite (PubChem CID 54548114) has the molecular formula C4H5NO2 and a molecular weight of 99.09 g/mol. Its IUPAC name is buta-1,3-dienyl nitrite.

Molecular Properties

Compound Namebuta-1,3-dienyl nitrite
PubChem CID54548114
Molecular FormulaC4H5NO2
Molecular Weight99.09 g/mol
Exact Mass99.03
IUPAC Namebuta-1,3-dienyl nitrite
SMILESC=CC=CON=O
InChIInChI=1S/C4H5NO2/c1-2-3-4-7-5-6/h2-4H,1H2
InChIKeyZHZQQJJFVSQSOP-UHFFFAOYSA-N
XLogP1.38
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.09
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of buta-1,3-dienyl nitrite?
The IUPAC name of buta-1,3-dienyl nitrite (CID 54548114) is buta-1,3-dienyl nitrite.
What is the SMILES notation for buta-1,3-dienyl nitrite?
The canonical SMILES for buta-1,3-dienyl nitrite is C=CC=CON=O.
What is the InChIKey of buta-1,3-dienyl nitrite?
The InChIKey is ZHZQQJJFVSQSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO2/c1-2-3-4-7-5-6/h2-4H,1H2.
What are the key properties of buta-1,3-dienyl nitrite?
buta-1,3-dienyl nitrite has a molecular weight of 99.09 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-dienyl nitrite is sourced from PubChem (CID 54548114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).