N-[(2Z,4E)-4-(chloromethyl)hexa-2,4-dien-2-yl]methanimine

C8H12ClN — CID 166648338

IUPACN-[(2Z,4E)-4-(chloromethyl)hexa-2,4-dien-2-yl]methanimine
SMILESC=N/C(C)=C\C(=C/C)CCl
InChIInChI=1S/C8H12ClN/c1-4-8(6-9)5-7(2)10-3/h4-5H,3,6H2,1-2H3/b7-5-,8-4+
InChIKeyWPFLBTVMXIYDMS-DZAKWUEVSA-N
MW157.64 g/mol
LogP2.78
Rot. Bonds3

About N-[(2Z,4E)-4-(chloromethyl)hexa-2,4-dien-2-yl]methanimine

N-[(2Z,4E)-4-(chloromethyl)hexa-2,4-dien-2-yl]methanimine (PubChem CID 166648338) has the molecular formula C8H12ClN and a molecular weight of 157.64 g/mol. Its IUPAC name is N-[(2Z,4E)-4-(chloromethyl)hexa-2,4-dien-2-yl]methanimine.

Molecular Properties

Compound NameN-[(2Z,4E)-4-(chloromethyl)hexa-2,4-dien-2-yl]methanimine
PubChem CID166648338
Molecular FormulaC8H12ClN
Molecular Weight157.64 g/mol
Exact Mass157.07
IUPAC NameN-[(2Z,4E)-4-(chloromethyl)hexa-2,4-dien-2-yl]methanimine
SMILESC=N/C(C)=C\C(=C/C)CCl
InChIInChI=1S/C8H12ClN/c1-4-8(6-9)5-7(2)10-3/h4-5H,3,6H2,1-2H3/b7-5-,8-4+
InChIKeyWPFLBTVMXIYDMS-DZAKWUEVSA-N
XLogP2.78
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.64
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(2Z,4E)-4-(chloromethyl)hexa-2,4-dien-2-yl]methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-chloropent-2-en-2-yl)methanimine
CID 123287572
N-(9-chloro-5-methylidenedeca-1,3,6,8-tetraen-4-yl)methanimine
CID 123406859
N-(3-chloro-4-methylpenta-2,4-dien-2-yl)methanimine
CID 123872474
N-(5,6-dimethylhepta-2,4,6-trien-2-yl)methanimine
CID 123907280
N-[(3E)-2-chloro-2-methylhexa-3,5-dien-3-yl]methanimine
CID 134178459
N-[(2Z)-4,5-dimethylhexa-2,4-dien-2-yl]methanimine
CID 138713707
N-[(3E)-4-chloro-6-methylhepta-3,5-dien-3-yl]methanimine
CID 139372683
N-[(2Z,4Z)-4-methylhexa-2,4-dien-2-yl]methanimine;molecular hydrogen
CID 142041392
N-[(2Z,4Z)-4-methylhexa-2,4-dien-2-yl]methanimine
CID 142041393
N-[(3Z)-5-chloro-2,4-dimethylhexa-3,5-dien-3-yl]methanimine
CID 142387886
N-[(2E,4E)-4-[(E)-1-chloroprop-1-enyl]hepta-2,4,6-trien-3-yl]methanimine;ethane
CID 142847554
N-[(3Z,5Z)-5-methylhepta-3,5-dien-3-yl]methanimine
CID 142974339

Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4E)-4-(chloromethyl)hexa-2,4-dien-2-yl]methanimine?
The IUPAC name of N-[(2Z,4E)-4-(chloromethyl)hexa-2,4-dien-2-yl]methanimine (CID 166648338) is N-[(2Z,4E)-4-(chloromethyl)hexa-2,4-dien-2-yl]methanimine.
What is the SMILES notation for N-[(2Z,4E)-4-(chloromethyl)hexa-2,4-dien-2-yl]methanimine?
The canonical SMILES for N-[(2Z,4E)-4-(chloromethyl)hexa-2,4-dien-2-yl]methanimine is C=N/C(C)=C\C(=C/C)CCl.
What is the InChIKey of N-[(2Z,4E)-4-(chloromethyl)hexa-2,4-dien-2-yl]methanimine?
The InChIKey is WPFLBTVMXIYDMS-DZAKWUEVSA-N. The full InChI is InChI=1S/C8H12ClN/c1-4-8(6-9)5-7(2)10-3/h4-5H,3,6H2,1-2H3/b7-5-,8-4+.
What are the key properties of N-[(2Z,4E)-4-(chloromethyl)hexa-2,4-dien-2-yl]methanimine?
N-[(2Z,4E)-4-(chloromethyl)hexa-2,4-dien-2-yl]methanimine has a molecular weight of 157.64 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4E)-4-(chloromethyl)hexa-2,4-dien-2-yl]methanimine is sourced from PubChem (CID 166648338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).