methyl 1,3-benzoxazole-5-carboxylate

C9H7NO3 — CID 589828

IUPACmethyl 1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2ocnc2c1
InChIInChI=1S/C9H7NO3/c1-12-9(11)6-2-3-8-7(4-6)10-5-13-8/h2-5H,1H3
InChIKeyVHLBJWCXFIGALN-UHFFFAOYSA-N
MW177.16 g/mol
LogP1.61
Rot. Bonds1

About methyl 1,3-benzoxazole-5-carboxylate

methyl 1,3-benzoxazole-5-carboxylate (PubChem CID 589828) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is methyl 1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-benzoxazole-5-carboxylate
PubChem CID589828
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Namemethyl 1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2ocnc2c1
InChIInChI=1S/C9H7NO3/c1-12-9(11)6-2-3-8-7(4-6)10-5-13-8/h2-5H,1H3
InChIKeyVHLBJWCXFIGALN-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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Related Compounds

Benzoxazole
CID 9228
2,5-Dimethylbenzoxazole
CID 21884
2-(4-Methoxyphenyl)benzo[d]oxazole
CID 483837
2-(1,3-Benzoxazol-5-yl)acetic acid
CID 1473107
2-Phenyl-benzooxazole-5-carboxylic acid
CID 4162623
Methyl 2-(2-propyl-1,3-benzoxazol-5-yl)acetate
CID 5260635
ethyl 2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-1,3-benzoxazole-5-carboxylate
CID 13094306
(E)-3-[4-[(E)-1-(1,3-benzoxazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66800384
2-(4-Methoxyphenyl)-5-methylbenzo[d]oxazole
CID 773068
6-Benzoxazoleacetic acid, 2-phenyl-, ethyl ester
CID 39948
1,3-Benzoxazole-5-carboxylic acid
CID 19006767
5-Fluoro-2-(4-methoxyphenyl)-1,3-benzoxazole
CID 25034606

Frequently Asked Questions

What is the IUPAC name of methyl 1,3-benzoxazole-5-carboxylate?
The IUPAC name of methyl 1,3-benzoxazole-5-carboxylate (CID 589828) is methyl 1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for methyl 1,3-benzoxazole-5-carboxylate?
The canonical SMILES for methyl 1,3-benzoxazole-5-carboxylate is COC(=O)c1ccc2ocnc2c1.
What is the InChIKey of methyl 1,3-benzoxazole-5-carboxylate?
The InChIKey is VHLBJWCXFIGALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c1-12-9(11)6-2-3-8-7(4-6)10-5-13-8/h2-5H,1H3.
What are the key properties of methyl 1,3-benzoxazole-5-carboxylate?
methyl 1,3-benzoxazole-5-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-5-carboxylate is sourced from PubChem (CID 589828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).