N-[(4E)-4-chloro-2-methylhexa-2,4-dien-3-yl]methanimine

C8H12ClN — CID 142053779

IUPACN-[(4E)-4-chloro-2-methylhexa-2,4-dien-3-yl]methanimine
SMILESC=NC(=C(C)C)/C(Cl)=C\C
InChIInChI=1S/C8H12ClN/c1-5-7(9)8(10-4)6(2)3/h5H,4H2,1-3H3/b7-5+
InChIKeyCBQKKLDVQUVWLK-FNORWQNLSA-N
MW157.64 g/mol
LogP3.12
Rot. Bonds2

About N-[(4E)-4-chloro-2-methylhexa-2,4-dien-3-yl]methanimine

N-[(4E)-4-chloro-2-methylhexa-2,4-dien-3-yl]methanimine (PubChem CID 142053779) has the molecular formula C8H12ClN and a molecular weight of 157.64 g/mol. Its IUPAC name is N-[(4E)-4-chloro-2-methylhexa-2,4-dien-3-yl]methanimine.

Molecular Properties

Compound NameN-[(4E)-4-chloro-2-methylhexa-2,4-dien-3-yl]methanimine
PubChem CID142053779
Molecular FormulaC8H12ClN
Molecular Weight157.64 g/mol
Exact Mass157.07
IUPAC NameN-[(4E)-4-chloro-2-methylhexa-2,4-dien-3-yl]methanimine
SMILESC=NC(=C(C)C)/C(Cl)=C\C
InChIInChI=1S/C8H12ClN/c1-5-7(9)8(10-4)6(2)3/h5H,4H2,1-3H3/b7-5+
InChIKeyCBQKKLDVQUVWLK-FNORWQNLSA-N
XLogP3.12
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.64
LogP ≤ 53.12
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

N-[(4E)-4-fluoro-2-methylhexa-2,4-dien-3-yl]methanimine
CID 163633243
N-[(4E)-4-chloro-2-methylhexa-2,4-dien-3-yl]methanimine;ethane
CID 142053778
N-[(2E)-3-chloropenta-2,4-dien-2-yl]methanimine;ethane
CID 144824538
N-[(2E)-3-chloro-5-methylhexa-2,4-dien-2-yl]methanimine;ethene;propane
CID 144875619
N-[(3Z)-2-chloropenta-1,3-dien-3-yl]methanimine
CID 154656713
N'-[(4E)-5-chloro-2-methylhepta-2,4,6-trien-3-yl]-N-methylidenemethanimidamide
CID 172286461
N-[(4Z)-2-methylhexa-2,4-dien-3-yl]methanimine
CID 142023951
N-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]methanimine
CID 144545921
N-[(2E)-3-chloropenta-2,4-dien-2-yl]methanimine
CID 144824539
N-[(2E)-3-chloro-5-methylhexa-2,4-dien-2-yl]methanimine
CID 144875620

Frequently Asked Questions

What is the IUPAC name of N-[(4E)-4-chloro-2-methylhexa-2,4-dien-3-yl]methanimine?
The IUPAC name of N-[(4E)-4-chloro-2-methylhexa-2,4-dien-3-yl]methanimine (CID 142053779) is N-[(4E)-4-chloro-2-methylhexa-2,4-dien-3-yl]methanimine.
What is the SMILES notation for N-[(4E)-4-chloro-2-methylhexa-2,4-dien-3-yl]methanimine?
The canonical SMILES for N-[(4E)-4-chloro-2-methylhexa-2,4-dien-3-yl]methanimine is C=NC(=C(C)C)/C(Cl)=C\C.
What is the InChIKey of N-[(4E)-4-chloro-2-methylhexa-2,4-dien-3-yl]methanimine?
The InChIKey is CBQKKLDVQUVWLK-FNORWQNLSA-N. The full InChI is InChI=1S/C8H12ClN/c1-5-7(9)8(10-4)6(2)3/h5H,4H2,1-3H3/b7-5+.
What are the key properties of N-[(4E)-4-chloro-2-methylhexa-2,4-dien-3-yl]methanimine?
N-[(4E)-4-chloro-2-methylhexa-2,4-dien-3-yl]methanimine has a molecular weight of 157.64 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4E)-4-chloro-2-methylhexa-2,4-dien-3-yl]methanimine is sourced from PubChem (CID 142053779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).