6-[(3-bromo-5-fluorophenyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one

C15H11BrFNO3 — CID 62299494

IUPAC6-[(3-bromo-5-fluorophenyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(O)c3cc(F)cc(Br)c3)ccc21
InChIInChI=1S/C15H11BrFNO3/c1-18-12-3-2-8(6-13(12)21-15(18)20)14(19)9-4-10(16)7-11(17)5-9/h2-7,14,19H,1H3
InChIKeyWERSIGHDWCCXGV-UHFFFAOYSA-N
MW352.16 g/mol
LogP3.11
Rot. Bonds2

About 6-[(3-bromo-5-fluorophenyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one

6-[(3-bromo-5-fluorophenyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 62299494) has the molecular formula C15H11BrFNO3 and a molecular weight of 352.16 g/mol. Its IUPAC name is 6-[(3-bromo-5-fluorophenyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[(3-bromo-5-fluorophenyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID62299494
Molecular FormulaC15H11BrFNO3
Molecular Weight352.16 g/mol
Exact Mass350.99
IUPAC Name6-[(3-bromo-5-fluorophenyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(O)c3cc(F)cc(Br)c3)ccc21
InChIInChI=1S/C15H11BrFNO3/c1-18-12-3-2-8(6-13(12)21-15(18)20)14(19)9-4-10(16)7-11(17)5-9/h2-7,14,19H,1H3
InChIKeyWERSIGHDWCCXGV-UHFFFAOYSA-N
XLogP3.11
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.16
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[(3-bromo-5-fluorophenyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(3-bromo-5-fluorophenyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[(3-bromo-5-fluorophenyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one (CID 62299494) is 6-[(3-bromo-5-fluorophenyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[(3-bromo-5-fluorophenyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[(3-bromo-5-fluorophenyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(C(O)c3cc(F)cc(Br)c3)ccc21.
What is the InChIKey of 6-[(3-bromo-5-fluorophenyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is WERSIGHDWCCXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFNO3/c1-18-12-3-2-8(6-13(12)21-15(18)20)14(19)9-4-10(16)7-11(17)5-9/h2-7,14,19H,1H3.
What are the key properties of 6-[(3-bromo-5-fluorophenyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one?
6-[(3-bromo-5-fluorophenyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 352.16 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-bromo-5-fluorophenyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 62299494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).