N-[(2E,4E)-3-chlorohexa-2,4-dien-2-yl]ethanimine

C8H12ClN — CID 130183575

IUPACN-[(2E,4E)-3-chlorohexa-2,4-dien-2-yl]ethanimine
SMILESC/C=C/C(Cl)=C(C)\N=C\C
InChIInChI=1S/C8H12ClN/c1-4-6-8(9)7(3)10-5-2/h4-6H,1-3H3/b6-4+,8-7+,10-5+
InChIKeyVSOHOLPTJMGOIV-YNFRKHJASA-N
MW157.64 g/mol
LogP3.12
Rot. Bonds2

About N-[(2E,4E)-3-chlorohexa-2,4-dien-2-yl]ethanimine

N-[(2E,4E)-3-chlorohexa-2,4-dien-2-yl]ethanimine (PubChem CID 130183575) has the molecular formula C8H12ClN and a molecular weight of 157.64 g/mol. Its IUPAC name is N-[(2E,4E)-3-chlorohexa-2,4-dien-2-yl]ethanimine.

Molecular Properties

Compound NameN-[(2E,4E)-3-chlorohexa-2,4-dien-2-yl]ethanimine
PubChem CID130183575
Molecular FormulaC8H12ClN
Molecular Weight157.64 g/mol
Exact Mass157.07
IUPAC NameN-[(2E,4E)-3-chlorohexa-2,4-dien-2-yl]ethanimine
SMILESC/C=C/C(Cl)=C(C)\N=C\C
InChIInChI=1S/C8H12ClN/c1-4-6-8(9)7(3)10-5-2/h4-6H,1-3H3/b6-4+,8-7+,10-5+
InChIKeyVSOHOLPTJMGOIV-YNFRKHJASA-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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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-3-chlorohexa-2,4-dien-2-yl]ethanimine?
The IUPAC name of N-[(2E,4E)-3-chlorohexa-2,4-dien-2-yl]ethanimine (CID 130183575) is N-[(2E,4E)-3-chlorohexa-2,4-dien-2-yl]ethanimine.
What is the SMILES notation for N-[(2E,4E)-3-chlorohexa-2,4-dien-2-yl]ethanimine?
The canonical SMILES for N-[(2E,4E)-3-chlorohexa-2,4-dien-2-yl]ethanimine is C/C=C/C(Cl)=C(C)\N=C\C.
What is the InChIKey of N-[(2E,4E)-3-chlorohexa-2,4-dien-2-yl]ethanimine?
The InChIKey is VSOHOLPTJMGOIV-YNFRKHJASA-N. The full InChI is InChI=1S/C8H12ClN/c1-4-6-8(9)7(3)10-5-2/h4-6H,1-3H3/b6-4+,8-7+,10-5+.
What are the key properties of N-[(2E,4E)-3-chlorohexa-2,4-dien-2-yl]ethanimine?
N-[(2E,4E)-3-chlorohexa-2,4-dien-2-yl]ethanimine 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-[(2E,4E)-3-chlorohexa-2,4-dien-2-yl]ethanimine is sourced from PubChem (CID 130183575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).