5-bromo-4,7-dichloro-2-(chloromethyl)-1,3-benzoxazole

C8H3BrCl3NO — CID 10757724

IUPAC5-bromo-4,7-dichloro-2-(chloromethyl)-1,3-benzoxazole
SMILESClCc1nc2c(Cl)c(Br)cc(Cl)c2o1
InChIInChI=1S/C8H3BrCl3NO/c9-3-1-4(11)8-7(6(3)12)13-5(2-10)14-8/h1H,2H2
InChIKeyBOOOWMYFAKREII-UHFFFAOYSA-N
MW315.38 g/mol
LogP4.64
Rot. Bonds1

About 5-bromo-4,7-dichloro-2-(chloromethyl)-1,3-benzoxazole

5-bromo-4,7-dichloro-2-(chloromethyl)-1,3-benzoxazole (PubChem CID 10757724) has the molecular formula C8H3BrCl3NO and a molecular weight of 315.38 g/mol. Its IUPAC name is 5-bromo-4,7-dichloro-2-(chloromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-bromo-4,7-dichloro-2-(chloromethyl)-1,3-benzoxazole
PubChem CID10757724
Molecular FormulaC8H3BrCl3NO
Molecular Weight315.38 g/mol
Exact Mass312.85
IUPAC Name5-bromo-4,7-dichloro-2-(chloromethyl)-1,3-benzoxazole
SMILESClCc1nc2c(Cl)c(Br)cc(Cl)c2o1
InChIInChI=1S/C8H3BrCl3NO/c9-3-1-4(11)8-7(6(3)12)13-5(2-10)14-8/h1H,2H2
InChIKeyBOOOWMYFAKREII-UHFFFAOYSA-N
XLogP4.64
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

6-bromo-4,7-dichloro-2-ethyl-1,3-benzoxazole
CID 82233934
5-bromo-2-(bromomethyl)-7-chloro-1,3-benzoxazole
CID 155295915
2-(chloromethyl)-4,7-dimethyl-1,3-benzoxazole
CID 10035562
5-bromo-2-(chloromethyl)-1,3-benzoxazole
CID 14204208
2-(7-bromo-4,6-dichloro-1,3-benzoxazol-2-yl)ethanamine
CID 82234292
7-(bromomethyl)-2-(chloromethyl)-1,3-benzoxazole
CID 130769397
2-(4-bromo-2-chlorophenyl)-5-(chloromethyl)-1,3,4-oxadiazole
CID 43805456
2-(bromomethyl)-5-chloro-7-methyl-[1,3]oxazolo[5,4-b]pyridine
CID 169206476
6-chloro-2-(chloromethyl)-1,3-benzoxazole
CID 16767389
7-bromo-4,6-dichloro-2-methyl-1,3-benzoxazole
CID 82233655
5-bromo-4,7-dichloro-3H-1,3-benzoxazol-2-one
CID 107663268
1,2-dibromo-4,5-dichlorobenzene
CID 4137564

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4,7-dichloro-2-(chloromethyl)-1,3-benzoxazole?
The IUPAC name of 5-bromo-4,7-dichloro-2-(chloromethyl)-1,3-benzoxazole (CID 10757724) is 5-bromo-4,7-dichloro-2-(chloromethyl)-1,3-benzoxazole.
What is the SMILES notation for 5-bromo-4,7-dichloro-2-(chloromethyl)-1,3-benzoxazole?
The canonical SMILES for 5-bromo-4,7-dichloro-2-(chloromethyl)-1,3-benzoxazole is ClCc1nc2c(Cl)c(Br)cc(Cl)c2o1.
What is the InChIKey of 5-bromo-4,7-dichloro-2-(chloromethyl)-1,3-benzoxazole?
The InChIKey is BOOOWMYFAKREII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrCl3NO/c9-3-1-4(11)8-7(6(3)12)13-5(2-10)14-8/h1H,2H2.
What are the key properties of 5-bromo-4,7-dichloro-2-(chloromethyl)-1,3-benzoxazole?
5-bromo-4,7-dichloro-2-(chloromethyl)-1,3-benzoxazole has a molecular weight of 315.38 g/mol, XLogP of 4.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4,7-dichloro-2-(chloromethyl)-1,3-benzoxazole is sourced from PubChem (CID 10757724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).