(2E,4Z)-4-methanimidoylhexa-2,4-dienal

C7H9NO — CID 142280902

IUPAC(2E,4Z)-4-methanimidoylhexa-2,4-dienal
SMILES[H]/N=C/C(=C\C)/C=C/C=O
InChIInChI=1S/C7H9NO/c1-2-7(6-8)4-3-5-9/h2-6,8H,1H3/b4-3+,7-2-,8-6+
InChIKeyUEHCWQFLXSJJFW-NZFKLLOXSA-N
MW123.15 g/mol
LogP1.34
Rot. Bonds3

About (2E,4Z)-4-methanimidoylhexa-2,4-dienal

(2E,4Z)-4-methanimidoylhexa-2,4-dienal (PubChem CID 142280902) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is (2E,4Z)-4-methanimidoylhexa-2,4-dienal.

Molecular Properties

Compound Name(2E,4Z)-4-methanimidoylhexa-2,4-dienal
PubChem CID142280902
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name(2E,4Z)-4-methanimidoylhexa-2,4-dienal
SMILES[H]/N=C/C(=C\C)/C=C/C=O
InChIInChI=1S/C7H9NO/c1-2-7(6-8)4-3-5-9/h2-6,8H,1H3/b4-3+,7-2-,8-6+
InChIKeyUEHCWQFLXSJJFW-NZFKLLOXSA-N
XLogP1.34
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-4-methanimidoylhexa-2,4-dienal?
The IUPAC name of (2E,4Z)-4-methanimidoylhexa-2,4-dienal (CID 142280902) is (2E,4Z)-4-methanimidoylhexa-2,4-dienal.
What is the SMILES notation for (2E,4Z)-4-methanimidoylhexa-2,4-dienal?
The canonical SMILES for (2E,4Z)-4-methanimidoylhexa-2,4-dienal is [H]/N=C/C(=C\C)/C=C/C=O.
What is the InChIKey of (2E,4Z)-4-methanimidoylhexa-2,4-dienal?
The InChIKey is UEHCWQFLXSJJFW-NZFKLLOXSA-N. The full InChI is InChI=1S/C7H9NO/c1-2-7(6-8)4-3-5-9/h2-6,8H,1H3/b4-3+,7-2-,8-6+.
What are the key properties of (2E,4Z)-4-methanimidoylhexa-2,4-dienal?
(2E,4Z)-4-methanimidoylhexa-2,4-dienal has a molecular weight of 123.15 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-4-methanimidoylhexa-2,4-dienal is sourced from PubChem (CID 142280902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).