2-azido-1,3-bis(bromomethyl)benzene

C8H7Br2N3 — CID 12007208

IUPAC2-azido-1,3-bis(bromomethyl)benzene
SMILES[N-]=[N+]=Nc1c(CBr)cccc1CBr
InChIInChI=1S/C8H7Br2N3/c9-4-6-2-1-3-7(5-10)8(6)12-13-11/h1-3H,4-5H2
InChIKeyJQAOTQGKFCEVSM-UHFFFAOYSA-N
MW304.97 g/mol
LogP4.42
Rot. Bonds3

About 2-azido-1,3-bis(bromomethyl)benzene

2-azido-1,3-bis(bromomethyl)benzene (PubChem CID 12007208) has the molecular formula C8H7Br2N3 and a molecular weight of 304.97 g/mol. Its IUPAC name is 2-azido-1,3-bis(bromomethyl)benzene.

Molecular Properties

Compound Name2-azido-1,3-bis(bromomethyl)benzene
PubChem CID12007208
Molecular FormulaC8H7Br2N3
Molecular Weight304.97 g/mol
Exact Mass302.90
IUPAC Name2-azido-1,3-bis(bromomethyl)benzene
SMILES[N-]=[N+]=Nc1c(CBr)cccc1CBr
InChIInChI=1S/C8H7Br2N3/c9-4-6-2-1-3-7(5-10)8(6)12-13-11/h1-3H,4-5H2
InChIKeyJQAOTQGKFCEVSM-UHFFFAOYSA-N
XLogP4.42
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.97
LogP ≤ 54.42
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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Frequently Asked Questions

What is the IUPAC name of 2-azido-1,3-bis(bromomethyl)benzene?
The IUPAC name of 2-azido-1,3-bis(bromomethyl)benzene (CID 12007208) is 2-azido-1,3-bis(bromomethyl)benzene.
What is the SMILES notation for 2-azido-1,3-bis(bromomethyl)benzene?
The canonical SMILES for 2-azido-1,3-bis(bromomethyl)benzene is [N-]=[N+]=Nc1c(CBr)cccc1CBr.
What is the InChIKey of 2-azido-1,3-bis(bromomethyl)benzene?
The InChIKey is JQAOTQGKFCEVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Br2N3/c9-4-6-2-1-3-7(5-10)8(6)12-13-11/h1-3H,4-5H2.
What are the key properties of 2-azido-1,3-bis(bromomethyl)benzene?
2-azido-1,3-bis(bromomethyl)benzene has a molecular weight of 304.97 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1,3-bis(bromomethyl)benzene is sourced from PubChem (CID 12007208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).