(4E)-5-chloro-N-methylhepta-4,6-dien-3-imine

C8H12ClN — CID 143642400

IUPAC(4E)-5-chloro-N-methylhepta-4,6-dien-3-imine
SMILESC=C/C(Cl)=C\C(CC)=N\C
InChIInChI=1S/C8H12ClN/c1-4-7(9)6-8(5-2)10-3/h4,6H,1,5H2,2-3H3/b7-6+,10-8+
InChIKeySEQLTWWLURLSGP-LQPGMRSMSA-N
MW157.64 g/mol
LogP2.78
Rot. Bonds3

About (4E)-5-chloro-N-methylhepta-4,6-dien-3-imine

(4E)-5-chloro-N-methylhepta-4,6-dien-3-imine (PubChem CID 143642400) has the molecular formula C8H12ClN and a molecular weight of 157.64 g/mol. Its IUPAC name is (4E)-5-chloro-N-methylhepta-4,6-dien-3-imine.

Molecular Properties

Compound Name(4E)-5-chloro-N-methylhepta-4,6-dien-3-imine
PubChem CID143642400
Molecular FormulaC8H12ClN
Molecular Weight157.64 g/mol
Exact Mass157.07
IUPAC Name(4E)-5-chloro-N-methylhepta-4,6-dien-3-imine
SMILESC=C/C(Cl)=C\C(CC)=N\C
InChIInChI=1S/C8H12ClN/c1-4-7(9)6-8(5-2)10-3/h4,6H,1,5H2,2-3H3/b7-6+,10-8+
InChIKeySEQLTWWLURLSGP-LQPGMRSMSA-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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-fluoro-N-methylhepta-4,6-dien-3-imine
CID 156851749
N-methylcyclohepta-2,4,6-trien-1-imine
CID 12331379
N-methylcyclohexa-2,4-dien-1-imine
CID 14398595
1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine
CID 18724211
N-methyl-6-methylidenecyclohexa-2,4-dien-1-imine
CID 21859815
1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine;ethane
CID 53727885
(E)-4-chloro-N-methylpent-3-en-2-imine
CID 58359864
N-methyl-6-propan-2-ylidenecyclohexa-2,4-dien-1-imine
CID 66781145
N-tert-butyl-2-chlorocyclohexa-2,4-dien-1-imine
CID 70257022
(6Z)-6-ethylidene-N-methylcyclohexa-2,4-dien-1-imine
CID 70313547
7-ethyl-2H-azepine
CID 70338626
N-ethylcyclohexa-2,4-dien-1-imine
CID 70596285

Frequently Asked Questions

What is the IUPAC name of (4E)-5-chloro-N-methylhepta-4,6-dien-3-imine?
The IUPAC name of (4E)-5-chloro-N-methylhepta-4,6-dien-3-imine (CID 143642400) is (4E)-5-chloro-N-methylhepta-4,6-dien-3-imine.
What is the SMILES notation for (4E)-5-chloro-N-methylhepta-4,6-dien-3-imine?
The canonical SMILES for (4E)-5-chloro-N-methylhepta-4,6-dien-3-imine is C=C/C(Cl)=C\C(CC)=N\C.
What is the InChIKey of (4E)-5-chloro-N-methylhepta-4,6-dien-3-imine?
The InChIKey is SEQLTWWLURLSGP-LQPGMRSMSA-N. The full InChI is InChI=1S/C8H12ClN/c1-4-7(9)6-8(5-2)10-3/h4,6H,1,5H2,2-3H3/b7-6+,10-8+.
What are the key properties of (4E)-5-chloro-N-methylhepta-4,6-dien-3-imine?
(4E)-5-chloro-N-methylhepta-4,6-dien-3-imine 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 (4E)-5-chloro-N-methylhepta-4,6-dien-3-imine is sourced from PubChem (CID 143642400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).