ethyl 6-bromo-4-cyano-7-fluoro-5-methyl-1,3-benzoxazole-2-carboxylate

C12H8BrFN2O3 — CID 68584335

IUPACethyl 6-bromo-4-cyano-7-fluoro-5-methyl-1,3-benzoxazole-2-carboxylate
SMILESCCOC(=O)c1nc2c(C#N)c(C)c(Br)c(F)c2o1
InChIInChI=1S/C12H8BrFN2O3/c1-3-18-12(17)11-16-9-6(4-15)5(2)7(13)8(14)10(9)19-11/h3H2,1-2H3
InChIKeyNKSRIOVUIVYWMY-UHFFFAOYSA-N
MW327.11 g/mol
LogP3.09
Rot. Bonds2

About ethyl 6-bromo-4-cyano-7-fluoro-5-methyl-1,3-benzoxazole-2-carboxylate

ethyl 6-bromo-4-cyano-7-fluoro-5-methyl-1,3-benzoxazole-2-carboxylate (PubChem CID 68584335) has the molecular formula C12H8BrFN2O3 and a molecular weight of 327.11 g/mol. Its IUPAC name is ethyl 6-bromo-4-cyano-7-fluoro-5-methyl-1,3-benzoxazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-4-cyano-7-fluoro-5-methyl-1,3-benzoxazole-2-carboxylate
PubChem CID68584335
Molecular FormulaC12H8BrFN2O3
Molecular Weight327.11 g/mol
Exact Mass325.97
IUPAC Nameethyl 6-bromo-4-cyano-7-fluoro-5-methyl-1,3-benzoxazole-2-carboxylate
SMILESCCOC(=O)c1nc2c(C#N)c(C)c(Br)c(F)c2o1
InChIInChI=1S/C12H8BrFN2O3/c1-3-18-12(17)11-16-9-6(4-15)5(2)7(13)8(14)10(9)19-11/h3H2,1-2H3
InChIKeyNKSRIOVUIVYWMY-UHFFFAOYSA-N
XLogP3.09
TPSA76.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.11
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 6-bromo-4-cyano-7-fluoro-5-methyl-1,3-benzoxazole-2-carboxylate 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 ethyl 6-bromo-4-cyano-7-fluoro-5-methyl-1,3-benzoxazole-2-carboxylate?
The IUPAC name of ethyl 6-bromo-4-cyano-7-fluoro-5-methyl-1,3-benzoxazole-2-carboxylate (CID 68584335) is ethyl 6-bromo-4-cyano-7-fluoro-5-methyl-1,3-benzoxazole-2-carboxylate.
What is the SMILES notation for ethyl 6-bromo-4-cyano-7-fluoro-5-methyl-1,3-benzoxazole-2-carboxylate?
The canonical SMILES for ethyl 6-bromo-4-cyano-7-fluoro-5-methyl-1,3-benzoxazole-2-carboxylate is CCOC(=O)c1nc2c(C#N)c(C)c(Br)c(F)c2o1.
What is the InChIKey of ethyl 6-bromo-4-cyano-7-fluoro-5-methyl-1,3-benzoxazole-2-carboxylate?
The InChIKey is NKSRIOVUIVYWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN2O3/c1-3-18-12(17)11-16-9-6(4-15)5(2)7(13)8(14)10(9)19-11/h3H2,1-2H3.
What are the key properties of ethyl 6-bromo-4-cyano-7-fluoro-5-methyl-1,3-benzoxazole-2-carboxylate?
ethyl 6-bromo-4-cyano-7-fluoro-5-methyl-1,3-benzoxazole-2-carboxylate has a molecular weight of 327.11 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-4-cyano-7-fluoro-5-methyl-1,3-benzoxazole-2-carboxylate is sourced from PubChem (CID 68584335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).