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

C8H4BrCl2NO — CID 119086181

IUPAC5-bromo-2-(dichloromethyl)-1,3-benzoxazole
SMILESClC(Cl)c1nc2cc(Br)ccc2o1
InChIInChI=1S/C8H4BrCl2NO/c9-4-1-2-6-5(3-4)12-8(13-6)7(10)11/h1-3,7H
InChIKeyCNRKWJOTOKVDSW-UHFFFAOYSA-N
MW280.94 g/mol
LogP4.07
Rot. Bonds1

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

5-bromo-2-(dichloromethyl)-1,3-benzoxazole (PubChem CID 119086181) has the molecular formula C8H4BrCl2NO and a molecular weight of 280.94 g/mol. Its IUPAC name is 5-bromo-2-(dichloromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-bromo-2-(dichloromethyl)-1,3-benzoxazole
PubChem CID119086181
Molecular FormulaC8H4BrCl2NO
Molecular Weight280.94 g/mol
Exact Mass278.89
IUPAC Name5-bromo-2-(dichloromethyl)-1,3-benzoxazole
SMILESClC(Cl)c1nc2cc(Br)ccc2o1
InChIInChI=1S/C8H4BrCl2NO/c9-4-1-2-6-5(3-4)12-8(13-6)7(10)11/h1-3,7H
InChIKeyCNRKWJOTOKVDSW-UHFFFAOYSA-N
XLogP4.07
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.94
LogP ≤ 54.07
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

5-bromo-2-(chloromethyl)-1,3-benzoxazole
CID 14204208
5-bromo-2-(5-bromo-2-chlorophenyl)-1,3-benzoxazole
CID 169336838
2,5-bis(5-bromo-1,3-benzoxazol-2-yl)benzene-1,4-diol
CID 142681394
5-chloro-2-(1-chloroethyl)-1,3-benzoxazole
CID 43115623
2-[[(5-bromo-1,3-benzoxazol-2-yl)-cyanomethyl]amino]acetic acid
CID 170320280
1-(5-bromo-1,3-benzoxazol-2-yl)-2-chloroethanone
CID 131056023
5-bromo-2-[2-[4-[2-(5-bromo-1,3-benzoxazol-2-yl)ethenyl]phenyl]ethenyl]-1,3-benzoxazole
CID 59970333
5-(5-bromo-1,3-benzoxazol-2-yl)benzene-1,3-diamine
CID 114003786
5-bromo-N'-hydroxy-1,3-benzoxazole-2-carboximidamide
CID 165450409
5-bromo-1,2,3-benzoxadiazole
CID 82397990
(1S)-1-(5-amino-1,3-benzoxazol-2-yl)ethanol
CID 66263440
2-(difluoromethyl)-1,3-benzoxazol-5-ol
CID 118843102

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(dichloromethyl)-1,3-benzoxazole?
The IUPAC name of 5-bromo-2-(dichloromethyl)-1,3-benzoxazole (CID 119086181) is 5-bromo-2-(dichloromethyl)-1,3-benzoxazole.
What is the SMILES notation for 5-bromo-2-(dichloromethyl)-1,3-benzoxazole?
The canonical SMILES for 5-bromo-2-(dichloromethyl)-1,3-benzoxazole is ClC(Cl)c1nc2cc(Br)ccc2o1.
What is the InChIKey of 5-bromo-2-(dichloromethyl)-1,3-benzoxazole?
The InChIKey is CNRKWJOTOKVDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrCl2NO/c9-4-1-2-6-5(3-4)12-8(13-6)7(10)11/h1-3,7H.
What are the key properties of 5-bromo-2-(dichloromethyl)-1,3-benzoxazole?
5-bromo-2-(dichloromethyl)-1,3-benzoxazole has a molecular weight of 280.94 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(dichloromethyl)-1,3-benzoxazole is sourced from PubChem (CID 119086181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).