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

C7H9NO2 — CID 143194095

IUPAC(2E)-2-(1-aminoethenyl)penta-2,4-dienoic acid
SMILESC=C/C=C(\C(=C)N)C(=O)O
InChIInChI=1S/C7H9NO2/c1-3-4-6(5(2)8)7(9)10/h3-4H,1-2,8H2,(H,9,10)/b6-4+
InChIKeyXTDDPZITOYOTOH-GQCTYLIASA-N
MW139.15 g/mol
LogP0.66
Rot. Bonds3

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

(2E)-2-(1-aminoethenyl)penta-2,4-dienoic acid (PubChem CID 143194095) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is (2E)-2-(1-aminoethenyl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E)-2-(1-aminoethenyl)penta-2,4-dienoic acid
PubChem CID143194095
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name(2E)-2-(1-aminoethenyl)penta-2,4-dienoic acid
SMILESC=C/C=C(\C(=C)N)C(=O)O
InChIInChI=1S/C7H9NO2/c1-3-4-6(5(2)8)7(9)10/h3-4H,1-2,8H2,(H,9,10)/b6-4+
InChIKeyXTDDPZITOYOTOH-GQCTYLIASA-N
XLogP0.66
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4Z)-2-[(Z)-1-amino-2-fluoroethenyl]-3-methylhexa-2,4-dienoic acid
CID 135190409
6-Amino-3-fluorocyclohexa-1,5-diene-1-carboxylic acid
CID 139418711
(2Z)-3-amino-2-ethenyl-4-fluoropenta-2,4-dienoic acid
CID 145701136
7-Amino-4-fluorocyclohepta-1,4,6-triene-1-carboxylic acid
CID 156547400
(2E,4E)-2-[(E)-1-aminoprop-1-enyl]-6,6,6-trifluoro-5-methylhexa-2,4-dienoic acid
CID 163922780
6-Aminocyclohexa-1,5-diene-1-carboxylic acid
CID 68311737
(2Z,4Z)-3-amino-2-ethenylhexa-2,4-dienoic acid
CID 88272195
(3Z)-4-amino-2-methylidenehexa-3,5-dienoic acid
CID 88561116
(2E,3Z)-3-amino-2-ethylidene-4-iodo-5-methylhexa-3,5-dienoic acid
CID 88853628
(2E,4Z)-2-(1-diazenylethenyl)hexa-2,4-dienoic acid
CID 89021611
(3Z)-5-amino-2-methylidenehexa-3,5-dienoic acid
CID 89085989
(2E)-4-amino-2-[(Z)-prop-1-enyl]penta-2,4-dienoic acid
CID 89303322

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1-aminoethenyl)penta-2,4-dienoic acid?
The IUPAC name of (2E)-2-(1-aminoethenyl)penta-2,4-dienoic acid (CID 143194095) is (2E)-2-(1-aminoethenyl)penta-2,4-dienoic acid.
What is the SMILES notation for (2E)-2-(1-aminoethenyl)penta-2,4-dienoic acid?
The canonical SMILES for (2E)-2-(1-aminoethenyl)penta-2,4-dienoic acid is C=C/C=C(\C(=C)N)C(=O)O.
What is the InChIKey of (2E)-2-(1-aminoethenyl)penta-2,4-dienoic acid?
The InChIKey is XTDDPZITOYOTOH-GQCTYLIASA-N. The full InChI is InChI=1S/C7H9NO2/c1-3-4-6(5(2)8)7(9)10/h3-4H,1-2,8H2,(H,9,10)/b6-4+.
What are the key properties of (2E)-2-(1-aminoethenyl)penta-2,4-dienoic acid?
(2E)-2-(1-aminoethenyl)penta-2,4-dienoic acid has a molecular weight of 139.15 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-aminoethenyl)penta-2,4-dienoic acid is sourced from PubChem (CID 143194095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).