(2E)-2-ethanimidoylhexa-2,5-dienoic acid

C8H11NO2 — CID 123214329

IUPAC(2E)-2-ethanimidoylhexa-2,5-dienoic acid
SMILES[H]/N=C(C)/C(=C\CC=C)C(=O)O
InChIInChI=1S/C8H11NO2/c1-3-4-5-7(6(2)9)8(10)11/h3,5,9H,1,4H2,2H3,(H,10,11)/b7-5+,9-6+
InChIKeyJNXQARLRMSQQHX-PDTNFJSOSA-N
MW153.18 g/mol
LogP1.61
Rot. Bonds4

About (2E)-2-ethanimidoylhexa-2,5-dienoic acid

(2E)-2-ethanimidoylhexa-2,5-dienoic acid (PubChem CID 123214329) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is (2E)-2-ethanimidoylhexa-2,5-dienoic acid.

Molecular Properties

Compound Name(2E)-2-ethanimidoylhexa-2,5-dienoic acid
PubChem CID123214329
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name(2E)-2-ethanimidoylhexa-2,5-dienoic acid
SMILES[H]/N=C(C)/C(=C\CC=C)C(=O)O
InChIInChI=1S/C8H11NO2/c1-3-4-5-7(6(2)9)8(10)11/h3,5,9H,1,4H2,2H3,(H,10,11)/b7-5+,9-6+
InChIKeyJNXQARLRMSQQHX-PDTNFJSOSA-N
XLogP1.61
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-Imino-2-methylpent-2-enoic acid
CID 57056935
(E)-3-(6-imino-3-methylidenecyclohexa-1,4-dien-1-yl)prop-2-enoic acid
CID 89261226
(1E,4Z,7Z,9Z)-3-iminocyclododeca-1,4,7,9,11-pentaene-1-carboxylic acid
CID 90687438
(2E)-2-ethylidene-3-iminopent-4-enoic acid
CID 90705792
(2E)-2-(2-iminoethyl)hexa-2,4-dienoic acid
CID 90751275
7-Iminocyclohepta-1,3,5-triene-1-carboxylic acid
CID 90753812
5-Iminocyclohepta-1,6-diene-1-carboxylic acid
CID 90903419
(2E,5E)-4-bromo-2-ethanimidoylocta-2,5,7-trienoic acid
CID 90921150
2-Ethanimidoylbut-2-enoic acid
CID 90954932
(Z)-2-ethanimidoylbut-2-enoic acid
CID 123311255
(E)-2-(C-methyl-N-propan-2-ylcarbonimidoyl)but-2-enoic acid
CID 123343617
(E)-4-imino-2-methylhex-2-enoic acid
CID 123456235

Frequently Asked Questions

What is the IUPAC name of (2E)-2-ethanimidoylhexa-2,5-dienoic acid?
The IUPAC name of (2E)-2-ethanimidoylhexa-2,5-dienoic acid (CID 123214329) is (2E)-2-ethanimidoylhexa-2,5-dienoic acid.
What is the SMILES notation for (2E)-2-ethanimidoylhexa-2,5-dienoic acid?
The canonical SMILES for (2E)-2-ethanimidoylhexa-2,5-dienoic acid is [H]/N=C(C)/C(=C\CC=C)C(=O)O.
What is the InChIKey of (2E)-2-ethanimidoylhexa-2,5-dienoic acid?
The InChIKey is JNXQARLRMSQQHX-PDTNFJSOSA-N. The full InChI is InChI=1S/C8H11NO2/c1-3-4-5-7(6(2)9)8(10)11/h3,5,9H,1,4H2,2H3,(H,10,11)/b7-5+,9-6+.
What are the key properties of (2E)-2-ethanimidoylhexa-2,5-dienoic acid?
(2E)-2-ethanimidoylhexa-2,5-dienoic acid has a molecular weight of 153.18 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-ethanimidoylhexa-2,5-dienoic acid is sourced from PubChem (CID 123214329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).