ethyl 1,2-benzoxazole-3-carboxylate

C10H9NO3 — CID 14177940

IUPACethyl 1,2-benzoxazole-3-carboxylate
SMILESCCOC(=O)c1noc2ccccc12
InChIInChI=1S/C10H9NO3/c1-2-13-10(12)9-7-5-3-4-6-8(7)14-11-9/h3-6H,2H2,1H3
InChIKeyIRTACBSCHHOIPA-UHFFFAOYSA-N
MW191.19 g/mol
LogP2.00
Rot. Bonds2

About ethyl 1,2-benzoxazole-3-carboxylate

ethyl 1,2-benzoxazole-3-carboxylate (PubChem CID 14177940) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is ethyl 1,2-benzoxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,2-benzoxazole-3-carboxylate
PubChem CID14177940
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Nameethyl 1,2-benzoxazole-3-carboxylate
SMILESCCOC(=O)c1noc2ccccc12
InChIInChI=1S/C10H9NO3/c1-2-13-10(12)9-7-5-3-4-6-8(7)14-11-9/h3-6H,2H2,1H3
InChIKeyIRTACBSCHHOIPA-UHFFFAOYSA-N
XLogP2.00
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,2-benzoxazole-3-carboxylate?
The IUPAC name of ethyl 1,2-benzoxazole-3-carboxylate (CID 14177940) is ethyl 1,2-benzoxazole-3-carboxylate.
What is the SMILES notation for ethyl 1,2-benzoxazole-3-carboxylate?
The canonical SMILES for ethyl 1,2-benzoxazole-3-carboxylate is CCOC(=O)c1noc2ccccc12.
What is the InChIKey of ethyl 1,2-benzoxazole-3-carboxylate?
The InChIKey is IRTACBSCHHOIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c1-2-13-10(12)9-7-5-3-4-6-8(7)14-11-9/h3-6H,2H2,1H3.
What are the key properties of ethyl 1,2-benzoxazole-3-carboxylate?
ethyl 1,2-benzoxazole-3-carboxylate has a molecular weight of 191.19 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2-benzoxazole-3-carboxylate is sourced from PubChem (CID 14177940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).