(Z)-N-[(1E)-1-bromobuta-1,3-dienyl]ethanimine;ethane

C8H14BrN — CID 143004877

IUPAC(Z)-N-[(1E)-1-bromobuta-1,3-dienyl]ethanimine;ethane
SMILESC=C/C=C(Br)\N=C/C.CC
InChIInChI=1S/C6H8BrN.C2H6/c1-3-5-6(7)8-4-2;1-2/h3-5H,1H2,2H3;1-2H3/b6-5-,8-4-;
InChIKeyVHYYUDRDWGQHQG-ACOODEMNSA-N
MW204.11 g/mol
LogP3.53
Rot. Bonds2

About (Z)-N-[(1E)-1-bromobuta-1,3-dienyl]ethanimine;ethane

(Z)-N-[(1E)-1-bromobuta-1,3-dienyl]ethanimine;ethane (PubChem CID 143004877) has the molecular formula C8H14BrN and a molecular weight of 204.11 g/mol. Its IUPAC name is (Z)-N-[(1E)-1-bromobuta-1,3-dienyl]ethanimine;ethane.

Molecular Properties

Compound Name(Z)-N-[(1E)-1-bromobuta-1,3-dienyl]ethanimine;ethane
PubChem CID143004877
Molecular FormulaC8H14BrN
Molecular Weight204.11 g/mol
Exact Mass203.03
IUPAC Name(Z)-N-[(1E)-1-bromobuta-1,3-dienyl]ethanimine;ethane
SMILESC=C/C=C(Br)\N=C/C.CC
InChIInChI=1S/C6H8BrN.C2H6/c1-3-5-6(7)8-4-2;1-2/h3-5H,1H2,2H3;1-2H3/b6-5-,8-4-;
InChIKeyVHYYUDRDWGQHQG-ACOODEMNSA-N
XLogP3.53
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.11
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]ethanimine
CID 146259127
(1Z)-1-[(Z)-ethylideneamino]-N,N-dimethylbuta-1,3-dien-1-amine
CID 143834984
(3E,5E)-5-bromo-4-fluorohepta-1,3,5-triene
CID 142332735
(3Z,5Z)-4,5-dimethylhepta-1,3,5-triene;ethane;methane
CID 143254400
(2E)-2-bromo-N-methylpenta-2,4-dienimidoyl fluoride
CID 143998340
(Z)-N-[(Z)-1-bromo-2-fluoroprop-1-enyl]ethanimine
CID 156821368
ethane;(3Z)-2-fluoro-3-methylhexa-1,3,5-triene
CID 143773751
(2Z,3E)-3-bromo-2-ethylidenehexa-3,5-dien-1-ol;ethane
CID 143124692
(3E,5E)-4,5-dimethylhepta-1,3,5-triene;ethane;propane
CID 156821319
ethane;(3E,5Z)-5-methylhepta-1,3,5-triene-4-thiol
CID 144628766
(2E,4E)-4-bromohepta-2,4,6-trien-3-amine
CID 135198890
(1E)-N-[(Z)-ethylideneamino]-1-(methylideneamino)buta-1,3-dien-1-amine
CID 90210922

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(1E)-1-bromobuta-1,3-dienyl]ethanimine;ethane?
The IUPAC name of (Z)-N-[(1E)-1-bromobuta-1,3-dienyl]ethanimine;ethane (CID 143004877) is (Z)-N-[(1E)-1-bromobuta-1,3-dienyl]ethanimine;ethane.
What is the SMILES notation for (Z)-N-[(1E)-1-bromobuta-1,3-dienyl]ethanimine;ethane?
The canonical SMILES for (Z)-N-[(1E)-1-bromobuta-1,3-dienyl]ethanimine;ethane is C=C/C=C(Br)\N=C/C.CC.
What is the InChIKey of (Z)-N-[(1E)-1-bromobuta-1,3-dienyl]ethanimine;ethane?
The InChIKey is VHYYUDRDWGQHQG-ACOODEMNSA-N. The full InChI is InChI=1S/C6H8BrN.C2H6/c1-3-5-6(7)8-4-2;1-2/h3-5H,1H2,2H3;1-2H3/b6-5-,8-4-;.
What are the key properties of (Z)-N-[(1E)-1-bromobuta-1,3-dienyl]ethanimine;ethane?
(Z)-N-[(1E)-1-bromobuta-1,3-dienyl]ethanimine;ethane has a molecular weight of 204.11 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(1E)-1-bromobuta-1,3-dienyl]ethanimine;ethane is sourced from PubChem (CID 143004877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).