4-nitrosobut-2-enenitrile

C4H4N2O — CID 54143377

IUPAC4-nitrosobut-2-enenitrile
SMILESN#CC=CCN=O
InChIInChI=1S/C4H4N2O/c5-3-1-2-4-6-7/h1-2H,4H2
InChIKeyOCQOGUDZJYHKSO-UHFFFAOYSA-N
MW96.09 g/mol
LogP0.83
Rot. Bonds2

About 4-nitrosobut-2-enenitrile

4-nitrosobut-2-enenitrile (PubChem CID 54143377) has the molecular formula C4H4N2O and a molecular weight of 96.09 g/mol. Its IUPAC name is 4-nitrosobut-2-enenitrile.

Molecular Properties

Compound Name4-nitrosobut-2-enenitrile
PubChem CID54143377
Molecular FormulaC4H4N2O
Molecular Weight96.09 g/mol
Exact Mass96.03
IUPAC Name4-nitrosobut-2-enenitrile
SMILESN#CC=CCN=O
InChIInChI=1S/C4H4N2O/c5-3-1-2-4-6-7/h1-2H,4H2
InChIKeyOCQOGUDZJYHKSO-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': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(E)-4-bromobut-2-enenitrile
CID 11126402
(Z)-4-chlorobut-2-enenitrile
CID 23271284
(E)-4-methylsulfonylbut-2-enenitrile
CID 90046571
3-isocyanatoprop-2-enenitrile
CID 71343288
5-hydroxypent-2-enenitrile
CID 548826
4-cyclopentylbut-2-enenitrile
CID 77439965
(Z)-6-oxohept-2-enenitrile
CID 45085163
methane;4-methoxybut-2-enenitrile
CID 158743313
methyl 4-cyanobut-3-enoate
CID 70503056
3-cyanoprop-2-enylurea
CID 173463300
4-cyanobut-3-enylcarbamic acid
CID 173195058
(2E,8E)-deca-2,8-dienenitrile
CID 129206584

Frequently Asked Questions

What is the IUPAC name of 4-nitrosobut-2-enenitrile?
The IUPAC name of 4-nitrosobut-2-enenitrile (CID 54143377) is 4-nitrosobut-2-enenitrile.
What is the SMILES notation for 4-nitrosobut-2-enenitrile?
The canonical SMILES for 4-nitrosobut-2-enenitrile is N#CC=CCN=O.
What is the InChIKey of 4-nitrosobut-2-enenitrile?
The InChIKey is OCQOGUDZJYHKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O/c5-3-1-2-4-6-7/h1-2H,4H2.
What are the key properties of 4-nitrosobut-2-enenitrile?
4-nitrosobut-2-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 4-nitrosobut-2-enenitrile is sourced from PubChem (CID 54143377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).