3-(bromomethyl)-1,2-benzoxazole

C8H6BrNO — CID 3499189

IUPAC3-(bromomethyl)-1,2-benzoxazole
SMILESBrCc1noc2ccccc12
InChIInChI=1S/C8H6BrNO/c9-5-7-6-3-1-2-4-8(6)11-10-7/h1-4H,5H2
InChIKeyMAIKTETULSZRED-UHFFFAOYSA-N
MW212.05 g/mol
LogP2.72
Rot. Bonds1

About 3-(bromomethyl)-1,2-benzoxazole

3-(bromomethyl)-1,2-benzoxazole (PubChem CID 3499189) has the molecular formula C8H6BrNO and a molecular weight of 212.05 g/mol. Its IUPAC name is 3-(bromomethyl)-1,2-benzoxazole.

Molecular Properties

Compound Name3-(bromomethyl)-1,2-benzoxazole
PubChem CID3499189
Molecular FormulaC8H6BrNO
Molecular Weight212.05 g/mol
Exact Mass210.96
IUPAC Name3-(bromomethyl)-1,2-benzoxazole
SMILESBrCc1noc2ccccc12
InChIInChI=1S/C8H6BrNO/c9-5-7-6-3-1-2-4-8(6)11-10-7/h1-4H,5H2
InChIKeyMAIKTETULSZRED-UHFFFAOYSA-N
XLogP2.72
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.05
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(3-bromopropyl)-1,2-benzoxazole
CID 118498285
2-(1,2-benzoxazol-3-yl)-2-bromoacetic acid;3-(bromomethyl)-1,2-benzoxazole
CID 160787627
2-(1,2-benzoxazol-3-yl)-1-methoxyethanol
CID 152805743
3-(bromomethyl)-1,2-benzoxazol-5-ol
CID 119090322
3-(methoxymethyl)-1,2-benzoxazole
CID 119083448
3-(2-methylpropyl)-1,2-benzoxazole
CID 20826787
3-(2,2-dimethylpropyl)-1,2-benzoxazole;methane
CID 162069739
3-[(5-chloro-1,3,4-oxadiazol-2-yl)methyl]-1,2-benzoxazole
CID 114771031
N-(1,2-benzoxazol-3-ylmethyl)-N-benzylethanamine
CID 171690997
1-(1,2-benzoxazol-3-yl)-N-ethylmethanesulfonamide;ethane
CID 144673526
N'-amino-2-(1,2-benzoxazol-3-yl)ethanimidamide
CID 54072134
ethane;3-methyl-1,2-benzoxazole;propane
CID 143892351

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1,2-benzoxazole?
The IUPAC name of 3-(bromomethyl)-1,2-benzoxazole (CID 3499189) is 3-(bromomethyl)-1,2-benzoxazole.
What is the SMILES notation for 3-(bromomethyl)-1,2-benzoxazole?
The canonical SMILES for 3-(bromomethyl)-1,2-benzoxazole is BrCc1noc2ccccc12.
What is the InChIKey of 3-(bromomethyl)-1,2-benzoxazole?
The InChIKey is MAIKTETULSZRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO/c9-5-7-6-3-1-2-4-8(6)11-10-7/h1-4H,5H2.
What are the key properties of 3-(bromomethyl)-1,2-benzoxazole?
3-(bromomethyl)-1,2-benzoxazole has a molecular weight of 212.05 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1,2-benzoxazole is sourced from PubChem (CID 3499189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).