2-cyanoacetic acid;nitrous acid

C3H4N2O4 — CID 174813459

IUPAC2-cyanoacetic acid;nitrous acid
SMILESN#CCC(=O)O.O=NO
InChIInChI=1S/C3H3NO2.HNO2/c4-2-1-3(5)6;2-1-3/h1H2,(H,5,6);(H,2,3)
InChIKeyBWWAWSKIPDPKFG-UHFFFAOYSA-N
MW132.08 g/mol
LogP0.13
Rot. Bonds1

About 2-cyanoacetic acid;nitrous acid

2-cyanoacetic acid;nitrous acid (PubChem CID 174813459) has the molecular formula C3H4N2O4 and a molecular weight of 132.08 g/mol. Its IUPAC name is 2-cyanoacetic acid;nitrous acid.

Molecular Properties

Compound Name2-cyanoacetic acid;nitrous acid
PubChem CID174813459
Molecular FormulaC3H4N2O4
Molecular Weight132.08 g/mol
Exact Mass132.02
IUPAC Name2-cyanoacetic acid;nitrous acid
SMILESN#CCC(=O)O.O=NO
InChIInChI=1S/C3H3NO2.HNO2/c4-2-1-3(5)6;2-1-3/h1H2,(H,5,6);(H,2,3)
InChIKeyBWWAWSKIPDPKFG-UHFFFAOYSA-N
XLogP0.13
TPSA110.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.08
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Nitro 2-cyanoacetate
CID 174870298
2-Cyanoacetic acid;nitric acid
CID 174870299

Frequently Asked Questions

What is the IUPAC name of 2-cyanoacetic acid;nitrous acid?
The IUPAC name of 2-cyanoacetic acid;nitrous acid (CID 174813459) is 2-cyanoacetic acid;nitrous acid.
What is the SMILES notation for 2-cyanoacetic acid;nitrous acid?
The canonical SMILES for 2-cyanoacetic acid;nitrous acid is N#CCC(=O)O.O=NO.
What is the InChIKey of 2-cyanoacetic acid;nitrous acid?
The InChIKey is BWWAWSKIPDPKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3NO2.HNO2/c4-2-1-3(5)6;2-1-3/h1H2,(H,5,6);(H,2,3).
What are the key properties of 2-cyanoacetic acid;nitrous acid?
2-cyanoacetic acid;nitrous acid has a molecular weight of 132.08 g/mol, XLogP of 0.13, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoacetic acid;nitrous acid is sourced from PubChem (CID 174813459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).