1-azido-4-bromo-2-(chloromethyl)benzene

C7H5BrClN3 — CID 101236456

IUPAC1-azido-4-bromo-2-(chloromethyl)benzene
SMILES[N-]=[N+]=Nc1ccc(Br)cc1CCl
InChIInChI=1S/C7H5BrClN3/c8-6-1-2-7(11-12-10)5(3-6)4-9/h1-3H,4H2
InChIKeyQCSAIXGSQVONRH-UHFFFAOYSA-N
MW246.50 g/mol
LogP4.13
Rot. Bonds2

About 1-azido-4-bromo-2-(chloromethyl)benzene

1-azido-4-bromo-2-(chloromethyl)benzene (PubChem CID 101236456) has the molecular formula C7H5BrClN3 and a molecular weight of 246.50 g/mol. Its IUPAC name is 1-azido-4-bromo-2-(chloromethyl)benzene.

Molecular Properties

Compound Name1-azido-4-bromo-2-(chloromethyl)benzene
PubChem CID101236456
Molecular FormulaC7H5BrClN3
Molecular Weight246.50 g/mol
Exact Mass244.94
IUPAC Name1-azido-4-bromo-2-(chloromethyl)benzene
SMILES[N-]=[N+]=Nc1ccc(Br)cc1CCl
InChIInChI=1S/C7H5BrClN3/c8-6-1-2-7(11-12-10)5(3-6)4-9/h1-3H,4H2
InChIKeyQCSAIXGSQVONRH-UHFFFAOYSA-N
XLogP4.13
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.50
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Related Compounds

1-azido-2-(chloromethyl)-4-methylbenzene
CID 10464942
2-azido-1,4-dibromobenzene
CID 139064020
1-azido-4-bromo-2-phenylbenzene
CID 102165118
1-azido-4-bromo-2-(trifluoromethoxy)benzene
CID 150673449
2-azido-1-(chloromethyl)-4-methoxybenzene
CID 142800395
4-bromo-2-(bromomethyl)-1-(chloromethyl)benzene
CID 90107482
1-(2-azido-5-bromophenyl)butan-1-one
CID 86201665
4-bromo-2-(chloromethyl)-1-(dibromomethyl)benzene
CID 90105883
1-(2-azido-5-bromophenyl)-3-phenylprop-2-yn-1-one
CID 166437407
1-azido-2-methylbenzene;dichloromethane
CID 174936833
4-bromo-2-(chloromethyl)-1-phenylbenzene
CID 57057956
4-bromo-1-(chloromethyl)-2-fluorobenzene;methane
CID 174575273

Frequently Asked Questions

What is the IUPAC name of 1-azido-4-bromo-2-(chloromethyl)benzene?
The IUPAC name of 1-azido-4-bromo-2-(chloromethyl)benzene (CID 101236456) is 1-azido-4-bromo-2-(chloromethyl)benzene.
What is the SMILES notation for 1-azido-4-bromo-2-(chloromethyl)benzene?
The canonical SMILES for 1-azido-4-bromo-2-(chloromethyl)benzene is [N-]=[N+]=Nc1ccc(Br)cc1CCl.
What is the InChIKey of 1-azido-4-bromo-2-(chloromethyl)benzene?
The InChIKey is QCSAIXGSQVONRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrClN3/c8-6-1-2-7(11-12-10)5(3-6)4-9/h1-3H,4H2.
What are the key properties of 1-azido-4-bromo-2-(chloromethyl)benzene?
1-azido-4-bromo-2-(chloromethyl)benzene has a molecular weight of 246.50 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-4-bromo-2-(chloromethyl)benzene is sourced from PubChem (CID 101236456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).