(2E,5E)-6-(2-iminoethanimidoyl)-4-methylideneocta-2,5,7-trienoic acid

C11H12N2O2 — CID 143631211

IUPAC(2E,5E)-6-(2-iminoethanimidoyl)-4-methylideneocta-2,5,7-trienoic acid
SMILES[H]/N=C(\C=N\[H])C(/C=C)=C/C(=C)/C=C/C(=O)O
InChIInChI=1S/C11H12N2O2/c1-3-9(10(13)7-12)6-8(2)4-5-11(14)15/h3-7,12-13H,1-2H2,(H,14,15)/b5-4+,9-6+,12-7+,13-10+
InChIKeyLRSHBOOEYNGJRO-GRLLUAOPSA-N
MW204.23 g/mol
LogP1.97
Rot. Bonds6

About (2E,5E)-6-(2-iminoethanimidoyl)-4-methylideneocta-2,5,7-trienoic acid

(2E,5E)-6-(2-iminoethanimidoyl)-4-methylideneocta-2,5,7-trienoic acid (PubChem CID 143631211) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is (2E,5E)-6-(2-iminoethanimidoyl)-4-methylideneocta-2,5,7-trienoic acid.

Molecular Properties

Compound Name(2E,5E)-6-(2-iminoethanimidoyl)-4-methylideneocta-2,5,7-trienoic acid
PubChem CID143631211
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name(2E,5E)-6-(2-iminoethanimidoyl)-4-methylideneocta-2,5,7-trienoic acid
SMILES[H]/N=C(\C=N\[H])C(/C=C)=C/C(=C)/C=C/C(=O)O
InChIInChI=1S/C11H12N2O2/c1-3-9(10(13)7-12)6-8(2)4-5-11(14)15/h3-7,12-13H,1-2H2,(H,14,15)/b5-4+,9-6+,12-7+,13-10+
InChIKeyLRSHBOOEYNGJRO-GRLLUAOPSA-N
XLogP1.97
TPSA85.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

p-Diazozimtsaure
CID 129643363
(E)-3-(6-imino-3-methylidenecyclohexa-1,4-dien-1-yl)prop-2-enoic acid
CID 89261226
(2E)-3-imino-2-(6-iminocyclohexa-2,4-dien-1-ylidene)propanoic acid
CID 118457112
(1E,3E)-4-(3-iminopropanimidoyl)cycloocta-1,3,7-triene-1-carboxylic acid
CID 123240080
8-Imino-5,6-dimethylocta-2,5-dienoic acid
CID 123533250
2-Ethenyl-5-imino-4-methylidenehex-2-enoic acid
CID 123678860
(2E,4Z)-6-imino-4-methanimidoylhexa-2,4-dienoic acid
CID 134233755
(E)-4,5-diiminopent-2-enoic acid
CID 138668937
(E)-4-imino-2-methanimidoylpent-2-enoic acid
CID 156081457
[(E)-4-carboxy-5-iminopent-3-en-2-ylidene]azanium
CID 156638467

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-6-(2-iminoethanimidoyl)-4-methylideneocta-2,5,7-trienoic acid?
The IUPAC name of (2E,5E)-6-(2-iminoethanimidoyl)-4-methylideneocta-2,5,7-trienoic acid (CID 143631211) is (2E,5E)-6-(2-iminoethanimidoyl)-4-methylideneocta-2,5,7-trienoic acid.
What is the SMILES notation for (2E,5E)-6-(2-iminoethanimidoyl)-4-methylideneocta-2,5,7-trienoic acid?
The canonical SMILES for (2E,5E)-6-(2-iminoethanimidoyl)-4-methylideneocta-2,5,7-trienoic acid is [H]/N=C(\C=N\[H])C(/C=C)=C/C(=C)/C=C/C(=O)O.
What is the InChIKey of (2E,5E)-6-(2-iminoethanimidoyl)-4-methylideneocta-2,5,7-trienoic acid?
The InChIKey is LRSHBOOEYNGJRO-GRLLUAOPSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-3-9(10(13)7-12)6-8(2)4-5-11(14)15/h3-7,12-13H,1-2H2,(H,14,15)/b5-4+,9-6+,12-7+,13-10+.
What are the key properties of (2E,5E)-6-(2-iminoethanimidoyl)-4-methylideneocta-2,5,7-trienoic acid?
(2E,5E)-6-(2-iminoethanimidoyl)-4-methylideneocta-2,5,7-trienoic acid has a molecular weight of 204.23 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-6-(2-iminoethanimidoyl)-4-methylideneocta-2,5,7-trienoic acid is sourced from PubChem (CID 143631211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).