[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-methyldiazene

C7H9ClN2 — CID 142981168

IUPAC[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-methyldiazene
SMILESC=C/C=C(/Cl)C(=C)/N=N/C
InChIInChI=1S/C7H9ClN2/c1-4-5-7(8)6(2)10-9-3/h4-5H,1-2H2,3H3/b7-5+,10-9+
InChIKeyITKDZBWJDSFDMC-GLVZAGOZSA-N
MW156.62 g/mol
LogP2.89
Rot. Bonds3

About [(3E)-3-chlorohexa-1,3,5-trien-2-yl]-methyldiazene

[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-methyldiazene (PubChem CID 142981168) has the molecular formula C7H9ClN2 and a molecular weight of 156.62 g/mol. Its IUPAC name is [(3E)-3-chlorohexa-1,3,5-trien-2-yl]-methyldiazene.

Molecular Properties

Compound Name[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-methyldiazene
PubChem CID142981168
Molecular FormulaC7H9ClN2
Molecular Weight156.62 g/mol
Exact Mass156.05
IUPAC Name[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-methyldiazene
SMILESC=C/C=C(/Cl)C(=C)/N=N/C
InChIInChI=1S/C7H9ClN2/c1-4-5-7(8)6(2)10-9-3/h4-5H,1-2H2,3H3/b7-5+,10-9+
InChIKeyITKDZBWJDSFDMC-GLVZAGOZSA-N
XLogP2.89
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.62
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-chloro-2-methylhexa-1,3,5-triene;ethane
CID 143207837
3-chloro-2-fluorohexa-1,3,5-triene
CID 123589039
(3E,6Z)-4,6,7-trichloro-5-methylideneocta-1,3,6-triene
CID 138714273
ethane;[(3Z)-3-ethenyl-5-methylhexa-1,3,5-trien-2-yl]-methyldiazene
CID 143256761
chloro-(3-chlorohexa-1,3,5-trien-2-yl)-methylidene-oxo-λ6-sulfane
CID 123482550
(2E)-3-chloro-N,4-dimethylpenta-2,4-dien-1-imine
CID 144929616
(3Z,4E)-4-chloro-3-ethylidenehepta-4,6-dien-1-amine
CID 166968437
1-chloro-1-methylselanylbuta-1,3-diene
CID 71382576
(3E)-2-chlorohexa-1,3,5-trien-3-amine
CID 156824437
N'-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-N,N'-dimethylethane-1,2-diamine
CID 142349508
(1Z)-1-chloro-1-iodobuta-1,3-diene
CID 87933089
(2E)-2-bromo-N-methylpenta-2,4-dienimidoyl fluoride
CID 143998340

Frequently Asked Questions

What is the IUPAC name of [(3E)-3-chlorohexa-1,3,5-trien-2-yl]-methyldiazene?
The IUPAC name of [(3E)-3-chlorohexa-1,3,5-trien-2-yl]-methyldiazene (CID 142981168) is [(3E)-3-chlorohexa-1,3,5-trien-2-yl]-methyldiazene.
What is the SMILES notation for [(3E)-3-chlorohexa-1,3,5-trien-2-yl]-methyldiazene?
The canonical SMILES for [(3E)-3-chlorohexa-1,3,5-trien-2-yl]-methyldiazene is C=C/C=C(/Cl)C(=C)/N=N/C.
What is the InChIKey of [(3E)-3-chlorohexa-1,3,5-trien-2-yl]-methyldiazene?
The InChIKey is ITKDZBWJDSFDMC-GLVZAGOZSA-N. The full InChI is InChI=1S/C7H9ClN2/c1-4-5-7(8)6(2)10-9-3/h4-5H,1-2H2,3H3/b7-5+,10-9+.
What are the key properties of [(3E)-3-chlorohexa-1,3,5-trien-2-yl]-methyldiazene?
[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-methyldiazene has a molecular weight of 156.62 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-3-chlorohexa-1,3,5-trien-2-yl]-methyldiazene is sourced from PubChem (CID 142981168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).