methyl 2-methyl-1,3-benzoxazole-4-carboxylate

C10H9NO3 — CID 14616762

IUPACmethyl 2-methyl-1,3-benzoxazole-4-carboxylate
SMILESCOC(=O)c1cccc2oc(C)nc12
InChIInChI=1S/C10H9NO3/c1-6-11-9-7(10(12)13-2)4-3-5-8(9)14-6/h3-5H,1-2H3
InChIKeyXDEABWGAOREBSR-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.92
Rot. Bonds1

About methyl 2-methyl-1,3-benzoxazole-4-carboxylate

methyl 2-methyl-1,3-benzoxazole-4-carboxylate (PubChem CID 14616762) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is methyl 2-methyl-1,3-benzoxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-1,3-benzoxazole-4-carboxylate
PubChem CID14616762
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Namemethyl 2-methyl-1,3-benzoxazole-4-carboxylate
SMILESCOC(=O)c1cccc2oc(C)nc12
InChIInChI=1S/C10H9NO3/c1-6-11-9-7(10(12)13-2)4-3-5-8(9)14-6/h3-5H,1-2H3
InChIKeyXDEABWGAOREBSR-UHFFFAOYSA-N
XLogP1.92
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methyl-1,3-benzoxazol-4-yl)methanol;methyl 2-methyl-1,3-benzoxazole-4-carboxylate
CID 158641727
1-(2-methyl-1,3-benzoxazol-4-yl)ethanone
CID 59626054
methyl 2-ethyl-1,3-benzoxazole-4-carboxylate
CID 59625681
methyl 2-(diethylaminomethyl)-1,3-benzoxazole-4-carboxylate
CID 68994690
methyl 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole-4-carboxylate
CID 66874717
methyl 2-[2-(2-aminophenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate
CID 122415158
methyl 2-(2-acetamidophenyl)-1,3-benzoxazole-4-carboxylate
CID 122374310
methyl 2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate
CID 66873866
methyl 2-[2-(furan-3-yl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate
CID 122413219
methyl 4-bromo-2-methyl-1,3-benzoxazole-6-carboxylate
CID 138495450
methyl 2-(2-butoxyphenyl)-1,3-benzoxazole-4-carboxylate
CID 122415167
methyl 2-[(3S)-3-methylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate
CID 66873859

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-1,3-benzoxazole-4-carboxylate?
The IUPAC name of methyl 2-methyl-1,3-benzoxazole-4-carboxylate (CID 14616762) is methyl 2-methyl-1,3-benzoxazole-4-carboxylate.
What is the SMILES notation for methyl 2-methyl-1,3-benzoxazole-4-carboxylate?
The canonical SMILES for methyl 2-methyl-1,3-benzoxazole-4-carboxylate is COC(=O)c1cccc2oc(C)nc12.
What is the InChIKey of methyl 2-methyl-1,3-benzoxazole-4-carboxylate?
The InChIKey is XDEABWGAOREBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c1-6-11-9-7(10(12)13-2)4-3-5-8(9)14-6/h3-5H,1-2H3.
What are the key properties of methyl 2-methyl-1,3-benzoxazole-4-carboxylate?
methyl 2-methyl-1,3-benzoxazole-4-carboxylate has a molecular weight of 191.19 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-1,3-benzoxazole-4-carboxylate is sourced from PubChem (CID 14616762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).