2-nitrosobut-3-enenitrile

C4H4N2O — CID 173347900

IUPAC2-nitrosobut-3-enenitrile
SMILESC=CC(C#N)N=O
InChIInChI=1S/C4H4N2O/c1-2-4(3-5)6-7/h2,4H,1H2
InChIKeyMMEUFLPUWUIDJL-UHFFFAOYSA-N
MW96.09 g/mol
LogP0.83
Rot. Bonds2

About 2-nitrosobut-3-enenitrile

2-nitrosobut-3-enenitrile (PubChem CID 173347900) has the molecular formula C4H4N2O and a molecular weight of 96.09 g/mol. Its IUPAC name is 2-nitrosobut-3-enenitrile.

Molecular Properties

Compound Name2-nitrosobut-3-enenitrile
PubChem CID173347900
Molecular FormulaC4H4N2O
Molecular Weight96.09 g/mol
Exact Mass96.03
IUPAC Name2-nitrosobut-3-enenitrile
SMILESC=CC(C#N)N=O
InChIInChI=1S/C4H4N2O/c1-2-4(3-5)6-7/h2,4H,1H2
InChIKeyMMEUFLPUWUIDJL-UHFFFAOYSA-N
XLogP0.83
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.09
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Nitrosopenta-1,4-diene
CID 56630992
2-Nitrosopent-4-enenitrile
CID 57168132
2-Nitrosopent-3-enenitrile
CID 57237627
1-Cyanoprop-2-enyl(oxo)azanium
CID 173347899
2-Nitrobut-3-enenitrile
CID 173373668

Frequently Asked Questions

What is the IUPAC name of 2-nitrosobut-3-enenitrile?
The IUPAC name of 2-nitrosobut-3-enenitrile (CID 173347900) is 2-nitrosobut-3-enenitrile.
What is the SMILES notation for 2-nitrosobut-3-enenitrile?
The canonical SMILES for 2-nitrosobut-3-enenitrile is C=CC(C#N)N=O.
What is the InChIKey of 2-nitrosobut-3-enenitrile?
The InChIKey is MMEUFLPUWUIDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O/c1-2-4(3-5)6-7/h2,4H,1H2.
What are the key properties of 2-nitrosobut-3-enenitrile?
2-nitrosobut-3-enenitrile has a molecular weight of 96.09 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrosobut-3-enenitrile is sourced from PubChem (CID 173347900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).