acetonitrile;nitrous acid

C2H4N2O2 — CID 159088551

IUPACacetonitrile;nitrous acid
SMILESCC#N.O=NO
InChIInChI=1S/C2H3N.HNO2/c1-2-3;2-1-3/h1H3;(H,2,3)
InChIKeyKBTMYCNIEQFTJP-UHFFFAOYSA-N
MW88.07 g/mol
LogP0.67
Rot. Bonds

About acetonitrile;nitrous acid

acetonitrile;nitrous acid (PubChem CID 159088551) has the molecular formula C2H4N2O2 and a molecular weight of 88.07 g/mol. Its IUPAC name is acetonitrile;nitrous acid.

Molecular Properties

Compound Nameacetonitrile;nitrous acid
PubChem CID159088551
Molecular FormulaC2H4N2O2
Molecular Weight88.07 g/mol
Exact Mass88.03
IUPAC Nameacetonitrile;nitrous acid
SMILESCC#N.O=NO
InChIInChI=1S/C2H3N.HNO2/c1-2-3;2-1-3/h1H3;(H,2,3)
InChIKeyKBTMYCNIEQFTJP-UHFFFAOYSA-N
XLogP0.67
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50088.07
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze acetonitrile;nitrous acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetonitrile;nitrous amide
CID 19755414
cyanamide;nitrous acid
CID 174714431
nickel;nitrous acid;hexahydrate
CID 173110001
nitrous acid;zirconium;pentahydrate
CID 173401323
acetonitrile;triacontahydrate
CID 141398921
bis(acetonitrile);bis(propan-2-one)
CID 163880321
potassium;hydride;nitrous acid;hydrate
CID 175146726
bis(acetonitrile);sulfuric acid
CID 174658291
acetic acid;pentakis(acetonitrile)
CID 173433569
octadecakis(acetonitrile);formic acid
CID 173132869
acetonitrile;alumane
CID 174397920
tris(acetonitrile);zirconium
CID 159931297

Frequently Asked Questions

What is the IUPAC name of acetonitrile;nitrous acid?
The IUPAC name of acetonitrile;nitrous acid (CID 159088551) is acetonitrile;nitrous acid.
What is the SMILES notation for acetonitrile;nitrous acid?
The canonical SMILES for acetonitrile;nitrous acid is CC#N.O=NO.
What is the InChIKey of acetonitrile;nitrous acid?
The InChIKey is KBTMYCNIEQFTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N.HNO2/c1-2-3;2-1-3/h1H3;(H,2,3).
What are the key properties of acetonitrile;nitrous acid?
acetonitrile;nitrous acid has a molecular weight of 88.07 g/mol, XLogP of 0.67, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;nitrous acid is sourced from PubChem (CID 159088551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).