5-(bromomethyl)-2-(2,6-dichlorophenyl)-1,3-benzoxazole

C14H8BrCl2NO — CID 22144547

IUPAC5-(bromomethyl)-2-(2,6-dichlorophenyl)-1,3-benzoxazole
SMILESClc1cccc(Cl)c1-c1nc2cc(CBr)ccc2o1
InChIInChI=1S/C14H8BrCl2NO/c15-7-8-4-5-12-11(6-8)18-14(19-12)13-9(16)2-1-3-10(13)17/h1-6H,7H2
InChIKeyXDZGTYQYOITXND-UHFFFAOYSA-N
MW357.03 g/mol
LogP5.70
Rot. Bonds2

About 5-(bromomethyl)-2-(2,6-dichlorophenyl)-1,3-benzoxazole

5-(bromomethyl)-2-(2,6-dichlorophenyl)-1,3-benzoxazole (PubChem CID 22144547) has the molecular formula C14H8BrCl2NO and a molecular weight of 357.03 g/mol. Its IUPAC name is 5-(bromomethyl)-2-(2,6-dichlorophenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-(bromomethyl)-2-(2,6-dichlorophenyl)-1,3-benzoxazole
PubChem CID22144547
Molecular FormulaC14H8BrCl2NO
Molecular Weight357.03 g/mol
Exact Mass354.92
IUPAC Name5-(bromomethyl)-2-(2,6-dichlorophenyl)-1,3-benzoxazole
SMILESClc1cccc(Cl)c1-c1nc2cc(CBr)ccc2o1
InChIInChI=1S/C14H8BrCl2NO/c15-7-8-4-5-12-11(6-8)18-14(19-12)13-9(16)2-1-3-10(13)17/h1-6H,7H2
InChIKeyXDZGTYQYOITXND-UHFFFAOYSA-N
XLogP5.70
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.03
LogP ≤ 55.70
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

2-[4-(bromomethyl)phenyl]-5-chloro-1,3-benzoxazole
CID 14074210
2-[4-(bromomethyl)phenyl]-5-phenyl-1,3-benzoxazole
CID 50850862
5-(bromomethyl)-2-propan-2-yl-1,3-benzoxazole
CID 15662276
2-bromo-1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]ethanone
CID 131306787
1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]-2-chloroethanone
CID 131555614
[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanol
CID 82357851
(2S)-3-[2-(2,6-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid
CID 70179602
1-[2-(3-chlorophenyl)-1,3-benzoxazol-5-yl]-N-methylmethanamine
CID 82357642
[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]methanol
CID 91681454
2-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 51030999
2-(bromomethyl)-5-chloroxanthen-9-one
CID 12650298
2-(2-chlorophenyl)-5-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]methyl]-1,3-benzoxazole
CID 99967149

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-(2,6-dichlorophenyl)-1,3-benzoxazole?
The IUPAC name of 5-(bromomethyl)-2-(2,6-dichlorophenyl)-1,3-benzoxazole (CID 22144547) is 5-(bromomethyl)-2-(2,6-dichlorophenyl)-1,3-benzoxazole.
What is the SMILES notation for 5-(bromomethyl)-2-(2,6-dichlorophenyl)-1,3-benzoxazole?
The canonical SMILES for 5-(bromomethyl)-2-(2,6-dichlorophenyl)-1,3-benzoxazole is Clc1cccc(Cl)c1-c1nc2cc(CBr)ccc2o1.
What is the InChIKey of 5-(bromomethyl)-2-(2,6-dichlorophenyl)-1,3-benzoxazole?
The InChIKey is XDZGTYQYOITXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrCl2NO/c15-7-8-4-5-12-11(6-8)18-14(19-12)13-9(16)2-1-3-10(13)17/h1-6H,7H2.
What are the key properties of 5-(bromomethyl)-2-(2,6-dichlorophenyl)-1,3-benzoxazole?
5-(bromomethyl)-2-(2,6-dichlorophenyl)-1,3-benzoxazole has a molecular weight of 357.03 g/mol, XLogP of 5.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-(2,6-dichlorophenyl)-1,3-benzoxazole is sourced from PubChem (CID 22144547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).