5-bromo-2-(chloromethyl)-1,3-benzoxazole

C8H5BrClNO — CID 14204208

IUPAC5-bromo-2-(chloromethyl)-1,3-benzoxazole
SMILESClCc1nc2cc(Br)ccc2o1
InChIInChI=1S/C8H5BrClNO/c9-5-1-2-7-6(3-5)11-8(4-10)12-7/h1-3H,4H2
InChIKeyCWONURXPYBVLGQ-UHFFFAOYSA-N
MW246.49 g/mol
LogP3.33
Rot. Bonds1

About 5-bromo-2-(chloromethyl)-1,3-benzoxazole

5-bromo-2-(chloromethyl)-1,3-benzoxazole (PubChem CID 14204208) has the molecular formula C8H5BrClNO and a molecular weight of 246.49 g/mol. Its IUPAC name is 5-bromo-2-(chloromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-bromo-2-(chloromethyl)-1,3-benzoxazole
PubChem CID14204208
Molecular FormulaC8H5BrClNO
Molecular Weight246.49 g/mol
Exact Mass244.92
IUPAC Name5-bromo-2-(chloromethyl)-1,3-benzoxazole
SMILESClCc1nc2cc(Br)ccc2o1
InChIInChI=1S/C8H5BrClNO/c9-5-1-2-7-6(3-5)11-8(4-10)12-7/h1-3H,4H2
InChIKeyCWONURXPYBVLGQ-UHFFFAOYSA-N
XLogP3.33
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.49
LogP ≤ 53.33
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

6-bromo-2-(2-chloroethyl)-1,3-benzoxazole
CID 118382707
1-[2-(chloromethyl)-1,3-benzoxazol-5-yl]ethanone
CID 83754292
1-(5-bromo-1,3-benzoxazol-2-yl)-2-chloroethanone
CID 131056023
5-bromo-2-(dichloromethyl)-1,3-benzoxazole
CID 119086181
N-[(5-bromo-1,3-benzoxazol-2-yl)methyl]propanamide
CID 122158303
6-chloro-2-(chloromethyl)-1,3-benzoxazole
CID 16767389
5-bromo-2-(5-bromo-2-chlorophenyl)-1,3-benzoxazole
CID 169336838
(6-bromo-1,3-benzoxazol-2-yl)methanol
CID 119031268
2-[(5-bromo-2-chlorophenoxy)methyl]-1,3-benzoxazol-5-amine
CID 79971823
5-chloro-2-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-1,3-benzoxazole
CID 827452
2,5-bis(5-bromo-1,3-benzoxazol-2-yl)benzene-1,4-diol
CID 142681394
5-bromo-2-[2-[4-[2-(5-bromo-1,3-benzoxazol-2-yl)ethenyl]phenyl]ethenyl]-1,3-benzoxazole
CID 59970333

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(chloromethyl)-1,3-benzoxazole?
The IUPAC name of 5-bromo-2-(chloromethyl)-1,3-benzoxazole (CID 14204208) is 5-bromo-2-(chloromethyl)-1,3-benzoxazole.
What is the SMILES notation for 5-bromo-2-(chloromethyl)-1,3-benzoxazole?
The canonical SMILES for 5-bromo-2-(chloromethyl)-1,3-benzoxazole is ClCc1nc2cc(Br)ccc2o1.
What is the InChIKey of 5-bromo-2-(chloromethyl)-1,3-benzoxazole?
The InChIKey is CWONURXPYBVLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClNO/c9-5-1-2-7-6(3-5)11-8(4-10)12-7/h1-3H,4H2.
What are the key properties of 5-bromo-2-(chloromethyl)-1,3-benzoxazole?
5-bromo-2-(chloromethyl)-1,3-benzoxazole has a molecular weight of 246.49 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(chloromethyl)-1,3-benzoxazole is sourced from PubChem (CID 14204208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).