7-bromo-5-methyl-3H-1,3-benzoxazol-2-one

C8H6BrNO2 — CID 62369211

IUPAC7-bromo-5-methyl-3H-1,3-benzoxazol-2-one
SMILESCc1cc(Br)c2oc(=O)[nH]c2c1
InChIInChI=1S/C8H6BrNO2/c1-4-2-5(9)7-6(3-4)10-8(11)12-7/h2-3H,1H3,(H,10,11)
InChIKeyYGMFEJPRDVEMNK-UHFFFAOYSA-N
MW228.04 g/mol
LogP2.19
Rot. Bonds

About 7-bromo-5-methyl-3H-1,3-benzoxazol-2-one

7-bromo-5-methyl-3H-1,3-benzoxazol-2-one (PubChem CID 62369211) has the molecular formula C8H6BrNO2 and a molecular weight of 228.04 g/mol. Its IUPAC name is 7-bromo-5-methyl-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name7-bromo-5-methyl-3H-1,3-benzoxazol-2-one
PubChem CID62369211
Molecular FormulaC8H6BrNO2
Molecular Weight228.04 g/mol
Exact Mass226.96
IUPAC Name7-bromo-5-methyl-3H-1,3-benzoxazol-2-one
SMILESCc1cc(Br)c2oc(=O)[nH]c2c1
InChIInChI=1S/C8H6BrNO2/c1-4-2-5(9)7-6(3-4)10-8(11)12-7/h2-3H,1H3,(H,10,11)
InChIKeyYGMFEJPRDVEMNK-UHFFFAOYSA-N
XLogP2.19
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.04
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-methyl-3H-1,3-benzoxazol-2-one?
The IUPAC name of 7-bromo-5-methyl-3H-1,3-benzoxazol-2-one (CID 62369211) is 7-bromo-5-methyl-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 7-bromo-5-methyl-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 7-bromo-5-methyl-3H-1,3-benzoxazol-2-one is Cc1cc(Br)c2oc(=O)[nH]c2c1.
What is the InChIKey of 7-bromo-5-methyl-3H-1,3-benzoxazol-2-one?
The InChIKey is YGMFEJPRDVEMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO2/c1-4-2-5(9)7-6(3-4)10-8(11)12-7/h2-3H,1H3,(H,10,11).
What are the key properties of 7-bromo-5-methyl-3H-1,3-benzoxazol-2-one?
7-bromo-5-methyl-3H-1,3-benzoxazol-2-one has a molecular weight of 228.04 g/mol, XLogP of 2.19, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-methyl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 62369211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).