3-nitrosopenta-1,4-diene

C5H7NO — CID 56630992

IUPAC3-nitrosopenta-1,4-diene
SMILESC=CC(C=C)N=O
InChIInChI=1S/C5H7NO/c1-3-5(4-2)6-7/h3-5H,1-2H2
InChIKeyFUXCHALORYTEDS-UHFFFAOYSA-N
MW97.12 g/mol
LogP1.49
Rot. Bonds3

About 3-nitrosopenta-1,4-diene

3-nitrosopenta-1,4-diene (PubChem CID 56630992) has the molecular formula C5H7NO and a molecular weight of 97.12 g/mol. Its IUPAC name is 3-nitrosopenta-1,4-diene.

Molecular Properties

Compound Name3-nitrosopenta-1,4-diene
PubChem CID56630992
Molecular FormulaC5H7NO
Molecular Weight97.12 g/mol
Exact Mass97.05
IUPAC Name3-nitrosopenta-1,4-diene
SMILESC=CC(C=C)N=O
InChIInChI=1S/C5H7NO/c1-3-5(4-2)6-7/h3-5H,1-2H2
InChIKeyFUXCHALORYTEDS-UHFFFAOYSA-N
XLogP1.49
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.12
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-nitrosopenta-1,4-diene 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-nitrosopenta-1,4-diene?
The IUPAC name of 3-nitrosopenta-1,4-diene (CID 56630992) is 3-nitrosopenta-1,4-diene.
What is the SMILES notation for 3-nitrosopenta-1,4-diene?
The canonical SMILES for 3-nitrosopenta-1,4-diene is C=CC(C=C)N=O.
What is the InChIKey of 3-nitrosopenta-1,4-diene?
The InChIKey is FUXCHALORYTEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO/c1-3-5(4-2)6-7/h3-5H,1-2H2.
What are the key properties of 3-nitrosopenta-1,4-diene?
3-nitrosopenta-1,4-diene has a molecular weight of 97.12 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrosopenta-1,4-diene is sourced from PubChem (CID 56630992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).