N-(4-chlorohexa-1,3,5-trienyl)hexa-1,4-dien-3-imine

C12H14ClN — CID 91608116

IUPACN-(4-chlorohexa-1,3,5-trienyl)hexa-1,4-dien-3-imine
SMILESC=CC(Cl)=CC=C/N=C(\C=C)C=CC
InChIInChI=1S/C12H14ClN/c1-4-8-12(6-3)14-10-7-9-11(13)5-2/h4-10H,2-3H2,1H3/b8-4?,10-7?,11-9?,14-12+
InChIKeyPZCPYYHHBFFKHC-WBZGCLCFSA-N
MW207.70 g/mol
LogP4.01
Rot. Bonds5

About N-(4-chlorohexa-1,3,5-trienyl)hexa-1,4-dien-3-imine

N-(4-chlorohexa-1,3,5-trienyl)hexa-1,4-dien-3-imine (PubChem CID 91608116) has the molecular formula C12H14ClN and a molecular weight of 207.70 g/mol. Its IUPAC name is N-(4-chlorohexa-1,3,5-trienyl)hexa-1,4-dien-3-imine.

Molecular Properties

Compound NameN-(4-chlorohexa-1,3,5-trienyl)hexa-1,4-dien-3-imine
PubChem CID91608116
Molecular FormulaC12H14ClN
Molecular Weight207.70 g/mol
Exact Mass207.08
IUPAC NameN-(4-chlorohexa-1,3,5-trienyl)hexa-1,4-dien-3-imine
SMILESC=CC(Cl)=CC=C/N=C(\C=C)C=CC
InChIInChI=1S/C12H14ClN/c1-4-8-12(6-3)14-10-7-9-11(13)5-2/h4-10H,2-3H2,1H3/b8-4?,10-7?,11-9?,14-12+
InChIKeyPZCPYYHHBFFKHC-WBZGCLCFSA-N
XLogP4.01
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[(1E)-3-chloro-4-fluoro-5-methylhexa-1,3-dienyl]hept-4-en-3-imine
CID 123885784
(3Z,5E)-5-fluoro-N-[(Z)-prop-1-enyl]hepta-3,5-dien-2-imine
CID 144296874
(Z)-N-ethenylpent-3-en-2-imine
CID 58056427
7-chloro-2H-quinoxalin-2-ide;propane;yttrium
CID 58547603
N-ethenylpent-3-en-2-imine
CID 76680874
(3Z,5Z)-N-[(Z)-prop-1-enyl]hepta-3,5-dien-2-imine
CID 89127879
(Z)-N-ethenylhex-3-en-2-imine
CID 89652457
(Z)-5-chloro-N-ethenylhex-3-en-2-imine
CID 90048222
3-chloro-7-methyl-4H-azepine
CID 91274266
(3Z,5Z,7E)-N-ethenylnona-3,5,7-trien-2-imine
CID 118494749
(2Z)-2-(1-chloroethylidene)-N-ethenylpyridin-3-imine
CID 122535426
5-methyl-N-penta-1,4-dienylhexa-3,5-dien-2-imine
CID 123158952

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorohexa-1,3,5-trienyl)hexa-1,4-dien-3-imine?
The IUPAC name of N-(4-chlorohexa-1,3,5-trienyl)hexa-1,4-dien-3-imine (CID 91608116) is N-(4-chlorohexa-1,3,5-trienyl)hexa-1,4-dien-3-imine.
What is the SMILES notation for N-(4-chlorohexa-1,3,5-trienyl)hexa-1,4-dien-3-imine?
The canonical SMILES for N-(4-chlorohexa-1,3,5-trienyl)hexa-1,4-dien-3-imine is C=CC(Cl)=CC=C/N=C(\C=C)C=CC.
What is the InChIKey of N-(4-chlorohexa-1,3,5-trienyl)hexa-1,4-dien-3-imine?
The InChIKey is PZCPYYHHBFFKHC-WBZGCLCFSA-N. The full InChI is InChI=1S/C12H14ClN/c1-4-8-12(6-3)14-10-7-9-11(13)5-2/h4-10H,2-3H2,1H3/b8-4?,10-7?,11-9?,14-12+.
What are the key properties of N-(4-chlorohexa-1,3,5-trienyl)hexa-1,4-dien-3-imine?
N-(4-chlorohexa-1,3,5-trienyl)hexa-1,4-dien-3-imine has a molecular weight of 207.70 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorohexa-1,3,5-trienyl)hexa-1,4-dien-3-imine is sourced from PubChem (CID 91608116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).