(2E)-2-(1-aminoethenyl)-4-nitropenta-2,4-dienoic acid

C7H8N2O4 — CID 156802386

IUPAC(2E)-2-(1-aminoethenyl)-4-nitropenta-2,4-dienoic acid
SMILESC=C(N)/C(=C\C(=C)[N+](=O)[O-])C(=O)O
InChIInChI=1S/C7H8N2O4/c1-4(9(12)13)3-6(5(2)8)7(10)11/h3H,1-2,8H2,(H,10,11)/b6-3+
InChIKeySQLACDAABVZKRJ-ZZXKWVIFSA-N
MW184.15 g/mol
LogP0.26
Rot. Bonds4

About (2E)-2-(1-aminoethenyl)-4-nitropenta-2,4-dienoic acid

(2E)-2-(1-aminoethenyl)-4-nitropenta-2,4-dienoic acid (PubChem CID 156802386) has the molecular formula C7H8N2O4 and a molecular weight of 184.15 g/mol. Its IUPAC name is (2E)-2-(1-aminoethenyl)-4-nitropenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E)-2-(1-aminoethenyl)-4-nitropenta-2,4-dienoic acid
PubChem CID156802386
Molecular FormulaC7H8N2O4
Molecular Weight184.15 g/mol
Exact Mass184.05
IUPAC Name(2E)-2-(1-aminoethenyl)-4-nitropenta-2,4-dienoic acid
SMILESC=C(N)/C(=C\C(=C)[N+](=O)[O-])C(=O)O
InChIInChI=1S/C7H8N2O4/c1-4(9(12)13)3-6(5(2)8)7(10)11/h3H,1-2,8H2,(H,10,11)/b6-3+
InChIKeySQLACDAABVZKRJ-ZZXKWVIFSA-N
XLogP0.26
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E)-2-(1-aminoethenyl)-4-nitropenta-2,4-dienoic 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 (2E)-2-(1-aminoethenyl)-4-nitropenta-2,4-dienoic acid?
The IUPAC name of (2E)-2-(1-aminoethenyl)-4-nitropenta-2,4-dienoic acid (CID 156802386) is (2E)-2-(1-aminoethenyl)-4-nitropenta-2,4-dienoic acid.
What is the SMILES notation for (2E)-2-(1-aminoethenyl)-4-nitropenta-2,4-dienoic acid?
The canonical SMILES for (2E)-2-(1-aminoethenyl)-4-nitropenta-2,4-dienoic acid is C=C(N)/C(=C\C(=C)[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2E)-2-(1-aminoethenyl)-4-nitropenta-2,4-dienoic acid?
The InChIKey is SQLACDAABVZKRJ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C7H8N2O4/c1-4(9(12)13)3-6(5(2)8)7(10)11/h3H,1-2,8H2,(H,10,11)/b6-3+.
What are the key properties of (2E)-2-(1-aminoethenyl)-4-nitropenta-2,4-dienoic acid?
(2E)-2-(1-aminoethenyl)-4-nitropenta-2,4-dienoic acid has a molecular weight of 184.15 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-aminoethenyl)-4-nitropenta-2,4-dienoic acid is sourced from PubChem (CID 156802386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).