7-bromo-2-(3,4-dichlorophenyl)-5-methyl-1,3-benzoxazole

C14H8BrCl2NO — CID 51983759

IUPAC7-bromo-2-(3,4-dichlorophenyl)-5-methyl-1,3-benzoxazole
SMILESCc1cc(Br)c2oc(-c3ccc(Cl)c(Cl)c3)nc2c1
InChIInChI=1S/C14H8BrCl2NO/c1-7-4-9(15)13-12(5-7)18-14(19-13)8-2-3-10(16)11(17)6-8/h2-6H,1H3
InChIKeyPGNKFPSUXQHKIQ-UHFFFAOYSA-N
MW357.03 g/mol
LogP5.87
Rot. Bonds1

About 7-bromo-2-(3,4-dichlorophenyl)-5-methyl-1,3-benzoxazole

7-bromo-2-(3,4-dichlorophenyl)-5-methyl-1,3-benzoxazole (PubChem CID 51983759) has the molecular formula C14H8BrCl2NO and a molecular weight of 357.03 g/mol. Its IUPAC name is 7-bromo-2-(3,4-dichlorophenyl)-5-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name7-bromo-2-(3,4-dichlorophenyl)-5-methyl-1,3-benzoxazole
PubChem CID51983759
Molecular FormulaC14H8BrCl2NO
Molecular Weight357.03 g/mol
Exact Mass354.92
IUPAC Name7-bromo-2-(3,4-dichlorophenyl)-5-methyl-1,3-benzoxazole
SMILESCc1cc(Br)c2oc(-c3ccc(Cl)c(Cl)c3)nc2c1
InChIInChI=1S/C14H8BrCl2NO/c1-7-4-9(15)13-12(5-7)18-14(19-13)8-2-3-10(16)11(17)6-8/h2-6H,1H3
InChIKeyPGNKFPSUXQHKIQ-UHFFFAOYSA-N
XLogP5.87
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.03
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-(3,4-dichlorophenyl)-5-methyl-1,3-benzoxazole?
The IUPAC name of 7-bromo-2-(3,4-dichlorophenyl)-5-methyl-1,3-benzoxazole (CID 51983759) is 7-bromo-2-(3,4-dichlorophenyl)-5-methyl-1,3-benzoxazole.
What is the SMILES notation for 7-bromo-2-(3,4-dichlorophenyl)-5-methyl-1,3-benzoxazole?
The canonical SMILES for 7-bromo-2-(3,4-dichlorophenyl)-5-methyl-1,3-benzoxazole is Cc1cc(Br)c2oc(-c3ccc(Cl)c(Cl)c3)nc2c1.
What is the InChIKey of 7-bromo-2-(3,4-dichlorophenyl)-5-methyl-1,3-benzoxazole?
The InChIKey is PGNKFPSUXQHKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrCl2NO/c1-7-4-9(15)13-12(5-7)18-14(19-13)8-2-3-10(16)11(17)6-8/h2-6H,1H3.
What are the key properties of 7-bromo-2-(3,4-dichlorophenyl)-5-methyl-1,3-benzoxazole?
7-bromo-2-(3,4-dichlorophenyl)-5-methyl-1,3-benzoxazole has a molecular weight of 357.03 g/mol, XLogP of 5.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(3,4-dichlorophenyl)-5-methyl-1,3-benzoxazole is sourced from PubChem (CID 51983759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).