(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'}

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Related Compounds

2-nitrobuta-1,3-diene
CID 12591973
4-methyl-2-nitropenta-1,3-diene
CID 143291767
(1E,3E)-1,5-dinitrohexa-1,3,5-trien-3-amine
CID 146204806
(3Z)-2-fluoro-3-methyl-5-nitrohexa-1,3,5-triene
CID 143715947
(3Z)-4-ethyl-2-nitrohexa-1,3,5-triene
CID 163953046
(3E)-4-nitrohexa-1,3,5-trien-2-amine
CID 142104623
(3E)-4-(methylideneamino)-3-nitrobuta-1,3-dien-2-amine
CID 90399160
(2E)-2-(1-aminoethenyl)-4-bromopenta-2,4-dienamide
CID 143996514
(3Z)-2-chloro-5-nitrohexa-1,3,5-triene
CID 143594332
ethene-1,1-diol;prop-2-enamide
CID 174658864
azanium;formaldehyde;urea;nitrate
CID 172716681
(Z)-4-amino-2-carbamoyl-4-oxobut-2-enoic acid
CID 22748582

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).