N-[(1E)-2-bromobuta-1,3-dienyl]butanimidoyl chloride

C8H11BrClN — CID 176922530

IUPACN-[(1E)-2-bromobuta-1,3-dienyl]butanimidoyl chloride
SMILESC=C/C(Br)=C\N=C(/Cl)CCC
InChIInChI=1S/C8H11BrClN/c1-3-5-8(10)11-6-7(9)4-2/h4,6H,2-3,5H2,1H3/b7-6+,11-8-
InChIKeyJEVLQVHBIGFOLH-VEQVDCDKSA-N
MW236.54 g/mol
LogP3.85
Rot. Bonds4

About N-[(1E)-2-bromobuta-1,3-dienyl]butanimidoyl chloride

N-[(1E)-2-bromobuta-1,3-dienyl]butanimidoyl chloride (PubChem CID 176922530) has the molecular formula C8H11BrClN and a molecular weight of 236.54 g/mol. Its IUPAC name is N-[(1E)-2-bromobuta-1,3-dienyl]butanimidoyl chloride.

Molecular Properties

Compound NameN-[(1E)-2-bromobuta-1,3-dienyl]butanimidoyl chloride
PubChem CID176922530
Molecular FormulaC8H11BrClN
Molecular Weight236.54 g/mol
Exact Mass234.98
IUPAC NameN-[(1E)-2-bromobuta-1,3-dienyl]butanimidoyl chloride
SMILESC=C/C(Br)=C\N=C(/Cl)CCC
InChIInChI=1S/C8H11BrClN/c1-3-5-8(10)11-6-7(9)4-2/h4,6H,2-3,5H2,1H3/b7-6+,11-8-
InChIKeyJEVLQVHBIGFOLH-VEQVDCDKSA-N
XLogP3.85
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.54
LogP ≤ 53.85
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

(1E)-2-bromo-N,N-dimethylbuta-1,3-dien-1-amine
CID 153037895
(5Z)-N-ethenyl-6-methylocta-5,7-dien-4-imine
CID 166958594
4,5-dimethylideneoctane
CID 13294231
hepta-1,3-diene-3,4-diol
CID 140987988
(Z)-2-ethenylpent-1-en-1-amine
CID 177188955
1-[(1E)-2-bromobuta-1,3-dienyl]-1,2,2-trimethylhydrazine
CID 129156946
(3E)-3-chlorohepta-1,3-diene
CID 88589148
N-[(E)-2-methylpent-1-enyl]methanimine
CID 142044769
N-methylbutanimidoyl bromide
CID 123677307
(E)-1,2-dibromopent-1-ene
CID 15353359
butane;ethane;N-ethenylbut-3-en-2-imine
CID 145149803
(E)-2-bromo-4-methylidenehept-2-ene
CID 139476034

Frequently Asked Questions

What is the IUPAC name of N-[(1E)-2-bromobuta-1,3-dienyl]butanimidoyl chloride?
The IUPAC name of N-[(1E)-2-bromobuta-1,3-dienyl]butanimidoyl chloride (CID 176922530) is N-[(1E)-2-bromobuta-1,3-dienyl]butanimidoyl chloride.
What is the SMILES notation for N-[(1E)-2-bromobuta-1,3-dienyl]butanimidoyl chloride?
The canonical SMILES for N-[(1E)-2-bromobuta-1,3-dienyl]butanimidoyl chloride is C=C/C(Br)=C\N=C(/Cl)CCC.
What is the InChIKey of N-[(1E)-2-bromobuta-1,3-dienyl]butanimidoyl chloride?
The InChIKey is JEVLQVHBIGFOLH-VEQVDCDKSA-N. The full InChI is InChI=1S/C8H11BrClN/c1-3-5-8(10)11-6-7(9)4-2/h4,6H,2-3,5H2,1H3/b7-6+,11-8-.
What are the key properties of N-[(1E)-2-bromobuta-1,3-dienyl]butanimidoyl chloride?
N-[(1E)-2-bromobuta-1,3-dienyl]butanimidoyl chloride has a molecular weight of 236.54 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-2-bromobuta-1,3-dienyl]butanimidoyl chloride is sourced from PubChem (CID 176922530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).