7-bromo-4,6-dichloro-2-methyl-1,3-benzoxazole

C8H4BrCl2NO — CID 82233655

IUPAC7-bromo-4,6-dichloro-2-methyl-1,3-benzoxazole
SMILESCc1nc2c(Cl)cc(Cl)c(Br)c2o1
InChIInChI=1S/C8H4BrCl2NO/c1-3-12-7-5(11)2-4(10)6(9)8(7)13-3/h2H,1H3
InChIKeyXRINFPOTTKVHAJ-UHFFFAOYSA-N
MW280.94 g/mol
LogP4.21
Rot. Bonds

About 7-bromo-4,6-dichloro-2-methyl-1,3-benzoxazole

7-bromo-4,6-dichloro-2-methyl-1,3-benzoxazole (PubChem CID 82233655) has the molecular formula C8H4BrCl2NO and a molecular weight of 280.94 g/mol. Its IUPAC name is 7-bromo-4,6-dichloro-2-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name7-bromo-4,6-dichloro-2-methyl-1,3-benzoxazole
PubChem CID82233655
Molecular FormulaC8H4BrCl2NO
Molecular Weight280.94 g/mol
Exact Mass278.89
IUPAC Name7-bromo-4,6-dichloro-2-methyl-1,3-benzoxazole
SMILESCc1nc2c(Cl)cc(Cl)c(Br)c2o1
InChIInChI=1S/C8H4BrCl2NO/c1-3-12-7-5(11)2-4(10)6(9)8(7)13-3/h2H,1H3
InChIKeyXRINFPOTTKVHAJ-UHFFFAOYSA-N
XLogP4.21
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.94
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4,6-dichloro-2-methyl-1,3-benzoxazole?
The IUPAC name of 7-bromo-4,6-dichloro-2-methyl-1,3-benzoxazole (CID 82233655) is 7-bromo-4,6-dichloro-2-methyl-1,3-benzoxazole.
What is the SMILES notation for 7-bromo-4,6-dichloro-2-methyl-1,3-benzoxazole?
The canonical SMILES for 7-bromo-4,6-dichloro-2-methyl-1,3-benzoxazole is Cc1nc2c(Cl)cc(Cl)c(Br)c2o1.
What is the InChIKey of 7-bromo-4,6-dichloro-2-methyl-1,3-benzoxazole?
The InChIKey is XRINFPOTTKVHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrCl2NO/c1-3-12-7-5(11)2-4(10)6(9)8(7)13-3/h2H,1H3.
What are the key properties of 7-bromo-4,6-dichloro-2-methyl-1,3-benzoxazole?
7-bromo-4,6-dichloro-2-methyl-1,3-benzoxazole has a molecular weight of 280.94 g/mol, XLogP of 4.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4,6-dichloro-2-methyl-1,3-benzoxazole is sourced from PubChem (CID 82233655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).