4-(4-azidobut-1-enyl)-1-bromo-2-chlorobenzene

C10H9BrClN3 — CID 170486314

IUPAC4-(4-azidobut-1-enyl)-1-bromo-2-chlorobenzene
SMILES[N-]=[N+]=NCCC=Cc1ccc(Br)c(Cl)c1
InChIInChI=1S/C10H9BrClN3/c11-9-5-4-8(7-10(9)12)3-1-2-6-14-15-13/h1,3-5,7H,2,6H2
InChIKeyZENRRSQGHITCIO-UHFFFAOYSA-N
MW286.56 g/mol
LogP4.82
Rot. Bonds4

About 4-(4-azidobut-1-enyl)-1-bromo-2-chlorobenzene

4-(4-azidobut-1-enyl)-1-bromo-2-chlorobenzene (PubChem CID 170486314) has the molecular formula C10H9BrClN3 and a molecular weight of 286.56 g/mol. Its IUPAC name is 4-(4-azidobut-1-enyl)-1-bromo-2-chlorobenzene.

Molecular Properties

Compound Name4-(4-azidobut-1-enyl)-1-bromo-2-chlorobenzene
PubChem CID170486314
Molecular FormulaC10H9BrClN3
Molecular Weight286.56 g/mol
Exact Mass284.97
IUPAC Name4-(4-azidobut-1-enyl)-1-bromo-2-chlorobenzene
SMILES[N-]=[N+]=NCCC=Cc1ccc(Br)c(Cl)c1
InChIInChI=1S/C10H9BrClN3/c11-9-5-4-8(7-10(9)12)3-1-2-6-14-15-13/h1,3-5,7H,2,6H2
InChIKeyZENRRSQGHITCIO-UHFFFAOYSA-N
XLogP4.82
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.56
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-(4-azidobut-1-enyl)-2-bromophenol
CID 170486320
4-(4-bromo-3-chlorophenyl)but-3-ene-1-thiol
CID 170479381
3-(4-bromo-3-chlorophenyl)prop-2-en-1-ol
CID 169454245
1-(4-azidobut-1-enyl)-3-chloro-5-methylbenzene
CID 170484805
4-(4-azidobut-1-enyl)-2-fluoroaniline
CID 170484952
4-(2-azidoethyl)-1-bromo-2-chlorobenzene
CID 151119459
1-[4-(4-azidobut-1-enyl)phenyl]ethanone
CID 170485177
4-(4-azidobut-1-enyl)-2-hydroxybenzaldehyde
CID 170485123
4-(4-azidobut-1-enyl)-2-fluorobenzaldehyde
CID 170485168
2-amino-5-(4-azidobut-1-enyl)benzonitrile
CID 170485219
4-(4-azidobut-1-enyl)-1-methyl-2-nitrobenzene
CID 170485717
1-[5-(4-azidobut-1-enyl)-2-fluorophenyl]ethanone
CID 170485561

Frequently Asked Questions

What is the IUPAC name of 4-(4-azidobut-1-enyl)-1-bromo-2-chlorobenzene?
The IUPAC name of 4-(4-azidobut-1-enyl)-1-bromo-2-chlorobenzene (CID 170486314) is 4-(4-azidobut-1-enyl)-1-bromo-2-chlorobenzene.
What is the SMILES notation for 4-(4-azidobut-1-enyl)-1-bromo-2-chlorobenzene?
The canonical SMILES for 4-(4-azidobut-1-enyl)-1-bromo-2-chlorobenzene is [N-]=[N+]=NCCC=Cc1ccc(Br)c(Cl)c1.
What is the InChIKey of 4-(4-azidobut-1-enyl)-1-bromo-2-chlorobenzene?
The InChIKey is ZENRRSQGHITCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClN3/c11-9-5-4-8(7-10(9)12)3-1-2-6-14-15-13/h1,3-5,7H,2,6H2.
What are the key properties of 4-(4-azidobut-1-enyl)-1-bromo-2-chlorobenzene?
4-(4-azidobut-1-enyl)-1-bromo-2-chlorobenzene has a molecular weight of 286.56 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-azidobut-1-enyl)-1-bromo-2-chlorobenzene is sourced from PubChem (CID 170486314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).