methyl 1,3-benzoxazole-4-carboxylate

C9H7NO3 — CID 14616761

IUPACmethyl 1,3-benzoxazole-4-carboxylate
SMILESCOC(=O)c1cccc2ocnc12
InChIInChI=1S/C9H7NO3/c1-12-9(11)6-3-2-4-7-8(6)10-5-13-7/h2-5H,1H3
InChIKeyXYHIHNFBMYROIE-UHFFFAOYSA-N
MW177.16 g/mol
LogP1.61
Rot. Bonds1

About methyl 1,3-benzoxazole-4-carboxylate

methyl 1,3-benzoxazole-4-carboxylate (PubChem CID 14616761) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is methyl 1,3-benzoxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-benzoxazole-4-carboxylate
PubChem CID14616761
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Namemethyl 1,3-benzoxazole-4-carboxylate
SMILESCOC(=O)c1cccc2ocnc12
InChIInChI=1S/C9H7NO3/c1-12-9(11)6-3-2-4-7-8(6)10-5-13-7/h2-5H,1H3
InChIKeyXYHIHNFBMYROIE-UHFFFAOYSA-N
XLogP1.61
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1,3-benzoxazole-4-carboxylate?
The IUPAC name of methyl 1,3-benzoxazole-4-carboxylate (CID 14616761) is methyl 1,3-benzoxazole-4-carboxylate.
What is the SMILES notation for methyl 1,3-benzoxazole-4-carboxylate?
The canonical SMILES for methyl 1,3-benzoxazole-4-carboxylate is COC(=O)c1cccc2ocnc12.
What is the InChIKey of methyl 1,3-benzoxazole-4-carboxylate?
The InChIKey is XYHIHNFBMYROIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c1-12-9(11)6-3-2-4-7-8(6)10-5-13-7/h2-5H,1H3.
What are the key properties of methyl 1,3-benzoxazole-4-carboxylate?
methyl 1,3-benzoxazole-4-carboxylate has a molecular weight of 177.16 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-benzoxazole-4-carboxylate is sourced from PubChem (CID 14616761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).