1-[(Z)-4-azido-1-bromobut-2-en-2-yl]-4-methoxybenzene

C11H12BrN3O — CID 169084432

IUPAC1-[(Z)-4-azido-1-bromobut-2-en-2-yl]-4-methoxybenzene
SMILESCOc1ccc(/C(=C/CN=[N+]=[N-])CBr)cc1
InChIInChI=1S/C11H12BrN3O/c1-16-11-4-2-9(3-5-11)10(8-12)6-7-14-15-13/h2-6H,7-8H2,1H3/b10-6+
InChIKeyIRKPKSXIGVIUQL-UXBLZVDNSA-N
MW282.14 g/mol
LogP3.78
Rot. Bonds5

About 1-[(Z)-4-azido-1-bromobut-2-en-2-yl]-4-methoxybenzene

1-[(Z)-4-azido-1-bromobut-2-en-2-yl]-4-methoxybenzene (PubChem CID 169084432) has the molecular formula C11H12BrN3O and a molecular weight of 282.14 g/mol. Its IUPAC name is 1-[(Z)-4-azido-1-bromobut-2-en-2-yl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[(Z)-4-azido-1-bromobut-2-en-2-yl]-4-methoxybenzene
PubChem CID169084432
Molecular FormulaC11H12BrN3O
Molecular Weight282.14 g/mol
Exact Mass281.02
IUPAC Name1-[(Z)-4-azido-1-bromobut-2-en-2-yl]-4-methoxybenzene
SMILESCOc1ccc(/C(=C/CN=[N+]=[N-])CBr)cc1
InChIInChI=1S/C11H12BrN3O/c1-16-11-4-2-9(3-5-11)10(8-12)6-7-14-15-13/h2-6H,7-8H2,1H3/b10-6+
InChIKeyIRKPKSXIGVIUQL-UXBLZVDNSA-N
XLogP3.78
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-4-azido-1-bromobut-2-en-2-yl]-4-methoxybenzene?
The IUPAC name of 1-[(Z)-4-azido-1-bromobut-2-en-2-yl]-4-methoxybenzene (CID 169084432) is 1-[(Z)-4-azido-1-bromobut-2-en-2-yl]-4-methoxybenzene.
What is the SMILES notation for 1-[(Z)-4-azido-1-bromobut-2-en-2-yl]-4-methoxybenzene?
The canonical SMILES for 1-[(Z)-4-azido-1-bromobut-2-en-2-yl]-4-methoxybenzene is COc1ccc(/C(=C/CN=[N+]=[N-])CBr)cc1.
What is the InChIKey of 1-[(Z)-4-azido-1-bromobut-2-en-2-yl]-4-methoxybenzene?
The InChIKey is IRKPKSXIGVIUQL-UXBLZVDNSA-N. The full InChI is InChI=1S/C11H12BrN3O/c1-16-11-4-2-9(3-5-11)10(8-12)6-7-14-15-13/h2-6H,7-8H2,1H3/b10-6+.
What are the key properties of 1-[(Z)-4-azido-1-bromobut-2-en-2-yl]-4-methoxybenzene?
1-[(Z)-4-azido-1-bromobut-2-en-2-yl]-4-methoxybenzene has a molecular weight of 282.14 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-4-azido-1-bromobut-2-en-2-yl]-4-methoxybenzene is sourced from PubChem (CID 169084432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).