(3E)-4-chloro-2-iminohexa-3,5-dienal

C6H6ClNO — CID 89410444

IUPAC(3E)-4-chloro-2-iminohexa-3,5-dienal
SMILES[H]/N=C(C=O)/C=C(/Cl)C=C
InChIInChI=1S/C6H6ClNO/c1-2-5(7)3-6(8)4-9/h2-4,8H,1H2/b5-3+,8-6-
InChIKeyPMGGVQSCGOHUNF-GMWFMGJWSA-N
MW143.57 g/mol
LogP1.51
Rot. Bonds3

About (3E)-4-chloro-2-iminohexa-3,5-dienal

(3E)-4-chloro-2-iminohexa-3,5-dienal (PubChem CID 89410444) has the molecular formula C6H6ClNO and a molecular weight of 143.57 g/mol. Its IUPAC name is (3E)-4-chloro-2-iminohexa-3,5-dienal.

Molecular Properties

Compound Name(3E)-4-chloro-2-iminohexa-3,5-dienal
PubChem CID89410444
Molecular FormulaC6H6ClNO
Molecular Weight143.57 g/mol
Exact Mass143.01
IUPAC Name(3E)-4-chloro-2-iminohexa-3,5-dienal
SMILES[H]/N=C(C=O)/C=C(/Cl)C=C
InChIInChI=1S/C6H6ClNO/c1-2-5(7)3-6(8)4-9/h2-4,8H,1H2/b5-3+,8-6-
InChIKeyPMGGVQSCGOHUNF-GMWFMGJWSA-N
XLogP1.51
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.57
LogP ≤ 51.51
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-iminopent-3-enal
CID 123377450
2-Iminopent-3-enal
CID 142606621
(E)-3-chloro-4-imino-5-oxopent-2-enimidoyl chloride
CID 172189550
(Z)-4-imino-6-oxohex-2-enimidoyl chloride
CID 176672347
(Z)-4-imino-5-oxopent-2-enimidoyl chloride
CID 177319622

Frequently Asked Questions

What is the IUPAC name of (3E)-4-chloro-2-iminohexa-3,5-dienal?
The IUPAC name of (3E)-4-chloro-2-iminohexa-3,5-dienal (CID 89410444) is (3E)-4-chloro-2-iminohexa-3,5-dienal.
What is the SMILES notation for (3E)-4-chloro-2-iminohexa-3,5-dienal?
The canonical SMILES for (3E)-4-chloro-2-iminohexa-3,5-dienal is [H]/N=C(C=O)/C=C(/Cl)C=C.
What is the InChIKey of (3E)-4-chloro-2-iminohexa-3,5-dienal?
The InChIKey is PMGGVQSCGOHUNF-GMWFMGJWSA-N. The full InChI is InChI=1S/C6H6ClNO/c1-2-5(7)3-6(8)4-9/h2-4,8H,1H2/b5-3+,8-6-.
What are the key properties of (3E)-4-chloro-2-iminohexa-3,5-dienal?
(3E)-4-chloro-2-iminohexa-3,5-dienal has a molecular weight of 143.57 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-chloro-2-iminohexa-3,5-dienal is sourced from PubChem (CID 89410444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).