4-(4-azidobut-1-enyl)-2-bromophenol

C10H10BrN3O — CID 170486320

IUPAC4-(4-azidobut-1-enyl)-2-bromophenol
SMILES[N-]=[N+]=NCCC=Cc1ccc(O)c(Br)c1
InChIInChI=1S/C10H10BrN3O/c11-9-7-8(4-5-10(9)15)3-1-2-6-13-14-12/h1,3-5,7,15H,2,6H2
InChIKeyQQCIXGRSJDCJEF-UHFFFAOYSA-N
MW268.11 g/mol
LogP3.87
Rot. Bonds4

About 4-(4-azidobut-1-enyl)-2-bromophenol

4-(4-azidobut-1-enyl)-2-bromophenol (PubChem CID 170486320) has the molecular formula C10H10BrN3O and a molecular weight of 268.11 g/mol. Its IUPAC name is 4-(4-azidobut-1-enyl)-2-bromophenol.

Molecular Properties

Compound Name4-(4-azidobut-1-enyl)-2-bromophenol
PubChem CID170486320
Molecular FormulaC10H10BrN3O
Molecular Weight268.11 g/mol
Exact Mass267.00
IUPAC Name4-(4-azidobut-1-enyl)-2-bromophenol
SMILES[N-]=[N+]=NCCC=Cc1ccc(O)c(Br)c1
InChIInChI=1S/C10H10BrN3O/c11-9-7-8(4-5-10(9)15)3-1-2-6-13-14-12/h1,3-5,7,15H,2,6H2
InChIKeyQQCIXGRSJDCJEF-UHFFFAOYSA-N
XLogP3.87
TPSA68.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-1-bromo-2-chlorobenzene
CID 170486314
4-(4-azidobut-1-enyl)-2-hydroxybenzaldehyde
CID 170485123
2-bromo-4-(4-sulfanylbut-1-enyl)phenol
CID 170479387
2-bromo-4-[4-(methylamino)but-1-enyl]phenol
CID 170496795
1-[4-(4-azidobut-1-enyl)phenyl]ethanone
CID 170485177
4-(4-azidobut-1-enyl)-2-fluoroaniline
CID 170484952
1-[5-(4-azidobut-1-enyl)-2-fluorophenyl]ethanone
CID 170485561
4-(3-azidoprop-1-enyl)-2,6-dibromophenol
CID 169462874
[2-amino-5-(4-azidobut-1-enyl)phenyl]-phenylmethanone
CID 170486274
4-(4-azidobut-1-enyl)-2-fluorobenzaldehyde
CID 170485168
1-[3-(4-azidobut-1-enyl)phenyl]ethanone
CID 170485174
4-(azidomethyl)-2-bromophenol
CID 151022958

Frequently Asked Questions

What is the IUPAC name of 4-(4-azidobut-1-enyl)-2-bromophenol?
The IUPAC name of 4-(4-azidobut-1-enyl)-2-bromophenol (CID 170486320) is 4-(4-azidobut-1-enyl)-2-bromophenol.
What is the SMILES notation for 4-(4-azidobut-1-enyl)-2-bromophenol?
The canonical SMILES for 4-(4-azidobut-1-enyl)-2-bromophenol is [N-]=[N+]=NCCC=Cc1ccc(O)c(Br)c1.
What is the InChIKey of 4-(4-azidobut-1-enyl)-2-bromophenol?
The InChIKey is QQCIXGRSJDCJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3O/c11-9-7-8(4-5-10(9)15)3-1-2-6-13-14-12/h1,3-5,7,15H,2,6H2.
What are the key properties of 4-(4-azidobut-1-enyl)-2-bromophenol?
4-(4-azidobut-1-enyl)-2-bromophenol has a molecular weight of 268.11 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-azidobut-1-enyl)-2-bromophenol is sourced from PubChem (CID 170486320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).