2-bromo-4-methyl-1,3-benzoxazole

C8H6BrNO — CID 83754437

IUPAC2-bromo-4-methyl-1,3-benzoxazole
SMILESCc1cccc2oc(Br)nc12
InChIInChI=1S/C8H6BrNO/c1-5-3-2-4-6-7(5)10-8(9)11-6/h2-4H,1H3
InChIKeyNMGHVYDMRLELKE-UHFFFAOYSA-N
MW212.05 g/mol
LogP2.90
Rot. Bonds

About 2-bromo-4-methyl-1,3-benzoxazole

2-bromo-4-methyl-1,3-benzoxazole (PubChem CID 83754437) has the molecular formula C8H6BrNO and a molecular weight of 212.05 g/mol. Its IUPAC name is 2-bromo-4-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-bromo-4-methyl-1,3-benzoxazole
PubChem CID83754437
Molecular FormulaC8H6BrNO
Molecular Weight212.05 g/mol
Exact Mass210.96
IUPAC Name2-bromo-4-methyl-1,3-benzoxazole
SMILESCc1cccc2oc(Br)nc12
InChIInChI=1S/C8H6BrNO/c1-5-3-2-4-6-7(5)10-8(9)11-6/h2-4H,1H3
InChIKeyNMGHVYDMRLELKE-UHFFFAOYSA-N
XLogP2.90
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.05
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-1,3-benzoxazole?
The IUPAC name of 2-bromo-4-methyl-1,3-benzoxazole (CID 83754437) is 2-bromo-4-methyl-1,3-benzoxazole.
What is the SMILES notation for 2-bromo-4-methyl-1,3-benzoxazole?
The canonical SMILES for 2-bromo-4-methyl-1,3-benzoxazole is Cc1cccc2oc(Br)nc12.
What is the InChIKey of 2-bromo-4-methyl-1,3-benzoxazole?
The InChIKey is NMGHVYDMRLELKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO/c1-5-3-2-4-6-7(5)10-8(9)11-6/h2-4H,1H3.
What are the key properties of 2-bromo-4-methyl-1,3-benzoxazole?
2-bromo-4-methyl-1,3-benzoxazole has a molecular weight of 212.05 g/mol, XLogP of 2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-1,3-benzoxazole is sourced from PubChem (CID 83754437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).