nitro 2-cyanoacetate

C3H2N2O4 — CID 174870298

IUPACnitro 2-cyanoacetate
SMILESN#CCC(=O)O[N+](=O)[O-]
InChIInChI=1S/C3H2N2O4/c4-2-1-3(6)9-5(7)8/h1H2
InChIKeyOVWCDGVYULEEAG-UHFFFAOYSA-N
MW130.06 g/mol
LogP-0.37
Rot. Bonds2

About nitro 2-cyanoacetate

nitro 2-cyanoacetate (PubChem CID 174870298) has the molecular formula C3H2N2O4 and a molecular weight of 130.06 g/mol. Its IUPAC name is nitro 2-cyanoacetate.

Molecular Properties

Compound Namenitro 2-cyanoacetate
PubChem CID174870298
Molecular FormulaC3H2N2O4
Molecular Weight130.06 g/mol
Exact Mass130.00
IUPAC Namenitro 2-cyanoacetate
SMILESN#CCC(=O)O[N+](=O)[O-]
InChIInChI=1S/C3H2N2O4/c4-2-1-3(6)9-5(7)8/h1H2
InChIKeyOVWCDGVYULEEAG-UHFFFAOYSA-N
XLogP-0.37
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.06
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze nitro 2-cyanoacetate 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

Nitroso 2-cyanoacetate
CID 174813457
2-Cyanoacetic acid;nitrous acid
CID 174813459
2-Cyanoacetic acid;nitric acid
CID 174870299

Frequently Asked Questions

What is the IUPAC name of nitro 2-cyanoacetate?
The IUPAC name of nitro 2-cyanoacetate (CID 174870298) is nitro 2-cyanoacetate.
What is the SMILES notation for nitro 2-cyanoacetate?
The canonical SMILES for nitro 2-cyanoacetate is N#CCC(=O)O[N+](=O)[O-].
What is the InChIKey of nitro 2-cyanoacetate?
The InChIKey is OVWCDGVYULEEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2N2O4/c4-2-1-3(6)9-5(7)8/h1H2.
What are the key properties of nitro 2-cyanoacetate?
nitro 2-cyanoacetate has a molecular weight of 130.06 g/mol, XLogP of -0.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nitro 2-cyanoacetate is sourced from PubChem (CID 174870298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).