ethyl 5-methyl-1,2-benzoxazole-3-carboxylate

C11H11NO3 — CID 118564146

IUPACethyl 5-methyl-1,2-benzoxazole-3-carboxylate
SMILESCCOC(=O)c1noc2ccc(C)cc12
InChIInChI=1S/C11H11NO3/c1-3-14-11(13)10-8-6-7(2)4-5-9(8)15-12-10/h4-6H,3H2,1-2H3
InChIKeyOWDNBTUDPQBDLZ-UHFFFAOYSA-N
MW205.21 g/mol
LogP2.31
Rot. Bonds2

About ethyl 5-methyl-1,2-benzoxazole-3-carboxylate

ethyl 5-methyl-1,2-benzoxazole-3-carboxylate (PubChem CID 118564146) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is ethyl 5-methyl-1,2-benzoxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1,2-benzoxazole-3-carboxylate
PubChem CID118564146
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Nameethyl 5-methyl-1,2-benzoxazole-3-carboxylate
SMILESCCOC(=O)c1noc2ccc(C)cc12
InChIInChI=1S/C11H11NO3/c1-3-14-11(13)10-8-6-7(2)4-5-9(8)15-12-10/h4-6H,3H2,1-2H3
InChIKeyOWDNBTUDPQBDLZ-UHFFFAOYSA-N
XLogP2.31
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-chloro-1,2-benzoxazole-3-carboxylate
CID 10823088
ethyl 6-nitro-1,2-benzoxazole-3-carboxylate
CID 66702624
ethyl 5-bromo-4-methyl-1,2-benzoxazole-3-carboxylate
CID 134129683
ethyl 3-ethyl-5-methyl-1-benzofuran-2-carboxylate
CID 138539367
methyl 5-methoxy-1,2-benzoxazole-3-carboxylate
CID 84820117
ethyl 4-iodo-1,2-benzoxazole-3-carboxylate
CID 123135308
(5-methyl-1,2-benzoxazol-3-yl)methanol
CID 119083461
3,5-dimethyl-1,2-benzoxazole
CID 4283186
N-ethyl-2-(5-methyl-1,2-benzoxazol-3-yl)acetamide
CID 108790457
ethyl 4,5-dimethyl-1,2-oxazole-3-carboxylate
CID 11629661
ethyl 5-amino-4-methyl-1,2-oxazole-3-carboxylate
CID 68805787
2-[methyl-(5-methyl-1,2-benzoxazol-3-yl)amino]acetic acid
CID 83837531

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1,2-benzoxazole-3-carboxylate?
The IUPAC name of ethyl 5-methyl-1,2-benzoxazole-3-carboxylate (CID 118564146) is ethyl 5-methyl-1,2-benzoxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1,2-benzoxazole-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-1,2-benzoxazole-3-carboxylate is CCOC(=O)c1noc2ccc(C)cc12.
What is the InChIKey of ethyl 5-methyl-1,2-benzoxazole-3-carboxylate?
The InChIKey is OWDNBTUDPQBDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-3-14-11(13)10-8-6-7(2)4-5-9(8)15-12-10/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 5-methyl-1,2-benzoxazole-3-carboxylate?
ethyl 5-methyl-1,2-benzoxazole-3-carboxylate has a molecular weight of 205.21 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1,2-benzoxazole-3-carboxylate is sourced from PubChem (CID 118564146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).