(Z)-2-nitrobut-2-enoic acid

C4H5NO4 — CID 87982125

IUPAC(Z)-2-nitrobut-2-enoic acid
SMILESC/C=C(/C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C4H5NO4/c1-2-3(4(6)7)5(8)9/h2H,1H3,(H,6,7)/b3-2-
InChIKeyWTERXQXUTRDDKY-IHWYPQMZSA-N
MW131.09 g/mol
LogP0.25
Rot. Bonds2

About (Z)-2-nitrobut-2-enoic acid

(Z)-2-nitrobut-2-enoic acid (PubChem CID 87982125) has the molecular formula C4H5NO4 and a molecular weight of 131.09 g/mol. Its IUPAC name is (Z)-2-nitrobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-nitrobut-2-enoic acid
PubChem CID87982125
Molecular FormulaC4H5NO4
Molecular Weight131.09 g/mol
Exact Mass131.02
IUPAC Name(Z)-2-nitrobut-2-enoic acid
SMILESC/C=C(/C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C4H5NO4/c1-2-3(4(6)7)5(8)9/h2H,1H3,(H,6,7)/b3-2-
InChIKeyWTERXQXUTRDDKY-IHWYPQMZSA-N
XLogP0.25
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.09
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-2-nitrobut-2-enoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-2-nitrobut-2-enoic acid?
The IUPAC name of (Z)-2-nitrobut-2-enoic acid (CID 87982125) is (Z)-2-nitrobut-2-enoic acid.
What is the SMILES notation for (Z)-2-nitrobut-2-enoic acid?
The canonical SMILES for (Z)-2-nitrobut-2-enoic acid is C/C=C(/C(=O)O)[N+](=O)[O-].
What is the InChIKey of (Z)-2-nitrobut-2-enoic acid?
The InChIKey is WTERXQXUTRDDKY-IHWYPQMZSA-N. The full InChI is InChI=1S/C4H5NO4/c1-2-3(4(6)7)5(8)9/h2H,1H3,(H,6,7)/b3-2-.
What are the key properties of (Z)-2-nitrobut-2-enoic acid?
(Z)-2-nitrobut-2-enoic acid has a molecular weight of 131.09 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-nitrobut-2-enoic acid is sourced from PubChem (CID 87982125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).