2-cyanoacetic acid;nitric acid

C3H4N2O5 — CID 174870299

IUPAC2-cyanoacetic acid;nitric acid
SMILESN#CCC(=O)O.O=[N+]([O-])O
InChIInChI=1S/C3H3NO2.HNO3/c4-2-1-3(5)6;2-1(3)4/h1H2,(H,5,6);(H,2,3,4)
InChIKeyWWZSTQHWKPKPSP-UHFFFAOYSA-N
MW148.07 g/mol
LogP-0.36
Rot. Bonds1

About 2-cyanoacetic acid;nitric acid

2-cyanoacetic acid;nitric acid (PubChem CID 174870299) has the molecular formula C3H4N2O5 and a molecular weight of 148.07 g/mol. Its IUPAC name is 2-cyanoacetic acid;nitric acid.

Molecular Properties

Compound Name2-cyanoacetic acid;nitric acid
PubChem CID174870299
Molecular FormulaC3H4N2O5
Molecular Weight148.07 g/mol
Exact Mass148.01
IUPAC Name2-cyanoacetic acid;nitric acid
SMILESN#CCC(=O)O.O=[N+]([O-])O
InChIInChI=1S/C3H3NO2.HNO3/c4-2-1-3(5)6;2-1(3)4/h1H2,(H,5,6);(H,2,3,4)
InChIKeyWWZSTQHWKPKPSP-UHFFFAOYSA-N
XLogP-0.36
TPSA124.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.07
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Cyanoacetic acid;nitrous acid
CID 174813459
Nitro 2-cyanoacetate
CID 174870298

Frequently Asked Questions

What is the IUPAC name of 2-cyanoacetic acid;nitric acid?
The IUPAC name of 2-cyanoacetic acid;nitric acid (CID 174870299) is 2-cyanoacetic acid;nitric acid.
What is the SMILES notation for 2-cyanoacetic acid;nitric acid?
The canonical SMILES for 2-cyanoacetic acid;nitric acid is N#CCC(=O)O.O=[N+]([O-])O.
What is the InChIKey of 2-cyanoacetic acid;nitric acid?
The InChIKey is WWZSTQHWKPKPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3NO2.HNO3/c4-2-1-3(5)6;2-1(3)4/h1H2,(H,5,6);(H,2,3,4).
What are the key properties of 2-cyanoacetic acid;nitric acid?
2-cyanoacetic acid;nitric acid has a molecular weight of 148.07 g/mol, XLogP of -0.36, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoacetic acid;nitric acid is sourced from PubChem (CID 174870299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).