1-(4-azidobutyl)-4-bromobenzene

C10H12BrN3 — CID 151024491

IUPAC1-(4-azidobutyl)-4-bromobenzene
SMILES[N-]=[N+]=NCCCCc1ccc(Br)cc1
InChIInChI=1S/C10H12BrN3/c11-10-6-4-9(5-7-10)3-1-2-8-13-14-12/h4-7H,1-3,8H2
InChIKeyLYTPHJOJTOTOKD-UHFFFAOYSA-N
MW254.13 g/mol
LogP4.08
Rot. Bonds5

About 1-(4-azidobutyl)-4-bromobenzene

1-(4-azidobutyl)-4-bromobenzene (PubChem CID 151024491) has the molecular formula C10H12BrN3 and a molecular weight of 254.13 g/mol. Its IUPAC name is 1-(4-azidobutyl)-4-bromobenzene.

Molecular Properties

Compound Name1-(4-azidobutyl)-4-bromobenzene
PubChem CID151024491
Molecular FormulaC10H12BrN3
Molecular Weight254.13 g/mol
Exact Mass253.02
IUPAC Name1-(4-azidobutyl)-4-bromobenzene
SMILES[N-]=[N+]=NCCCCc1ccc(Br)cc1
InChIInChI=1S/C10H12BrN3/c11-10-6-4-9(5-7-10)3-1-2-8-13-14-12/h4-7H,1-3,8H2
InChIKeyLYTPHJOJTOTOKD-UHFFFAOYSA-N
XLogP4.08
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 54.08
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

1-(4-azidobutyl)-4-nitrobenzene
CID 59154539
1-(2-azidoethyl)-4-hexylbenzene
CID 142738236
4-(6-azidohexoxy)butylbenzene
CID 10967751
1-bromo-4-(3-nitrosopropyl)benzene
CID 89180078
1-bromo-4-[2-(4-bromophenyl)ethyl]benzene
CID 12594240
1-(2-azidoethylsulfonyl)-4-bromobenzene
CID 61374961
1-bromo-4-dodecylbenzene
CID 15120506
1-bromo-4-hexadecylbenzene
CID 598602
10-(4-bromophenyl)decan-1-amine
CID 70564089
1-bromo-4-tetradecylbenzene
CID 71337489
2-(3-azidopropyl)-2-[(4-bromophenyl)methyl]cyclohexane-1,3-dione
CID 139253567
1-bromo-4-[12-[12-(4-bromophenyl)dodecylsulfanyl]dodecyl]benzene
CID 141294018

Frequently Asked Questions

What is the IUPAC name of 1-(4-azidobutyl)-4-bromobenzene?
The IUPAC name of 1-(4-azidobutyl)-4-bromobenzene (CID 151024491) is 1-(4-azidobutyl)-4-bromobenzene.
What is the SMILES notation for 1-(4-azidobutyl)-4-bromobenzene?
The canonical SMILES for 1-(4-azidobutyl)-4-bromobenzene is [N-]=[N+]=NCCCCc1ccc(Br)cc1.
What is the InChIKey of 1-(4-azidobutyl)-4-bromobenzene?
The InChIKey is LYTPHJOJTOTOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3/c11-10-6-4-9(5-7-10)3-1-2-8-13-14-12/h4-7H,1-3,8H2.
What are the key properties of 1-(4-azidobutyl)-4-bromobenzene?
1-(4-azidobutyl)-4-bromobenzene has a molecular weight of 254.13 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azidobutyl)-4-bromobenzene is sourced from PubChem (CID 151024491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).