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

C10H9NO5 — CID 59027145

IUPACmethyl 2-methylperoxy-1,3-benzoxazole-5-carboxylate
SMILESCOOc1nc2cc(C(=O)OC)ccc2o1
InChIInChI=1S/C10H9NO5/c1-13-9(12)6-3-4-8-7(5-6)11-10(15-8)16-14-2/h3-5H,1-2H3
InChIKeyWVMNXTRIBNNDJC-UHFFFAOYSA-N
MW223.18 g/mol
LogP1.55
Rot. Bonds3

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

methyl 2-methylperoxy-1,3-benzoxazole-5-carboxylate (PubChem CID 59027145) has the molecular formula C10H9NO5 and a molecular weight of 223.18 g/mol. Its IUPAC name is methyl 2-methylperoxy-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-methylperoxy-1,3-benzoxazole-5-carboxylate
PubChem CID59027145
Molecular FormulaC10H9NO5
Molecular Weight223.18 g/mol
Exact Mass223.05
IUPAC Namemethyl 2-methylperoxy-1,3-benzoxazole-5-carboxylate
SMILESCOOc1nc2cc(C(=O)OC)ccc2o1
InChIInChI=1S/C10H9NO5/c1-13-9(12)6-3-4-8-7(5-6)11-10(15-8)16-14-2/h3-5H,1-2H3
InChIKeyWVMNXTRIBNNDJC-UHFFFAOYSA-N
XLogP1.55
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(bromomethyl)-1,3-benzoxazole-5-carboxylate
CID 19917455
methyl 2-(tert-butylamino)-1,3-benzoxazole-5-carboxylate
CID 71657876
methyl 2-(ethylaminomethyl)-1,3-benzoxazole-5-carboxylate
CID 83949095
methyl 2-(2,6-dimethylphenyl)-1,3-benzoxazole-5-carboxylate
CID 142739912
methyl 2-(3-bromophenyl)-1,3-benzoxazole-5-carboxylate
CID 91682443
methyl 2-(1-ethoxy-1-oxopropan-2-yl)-1,3-benzoxazole-5-carboxylate
CID 129243235
methyl 2-(3-iodophenyl)-1,3-benzoxazole-5-carboxylate
CID 91681322
methyl 2-[4-(bromomethyl)phenyl]-1,3-benzoxazole-5-carboxylate
CID 23459189
methyl 2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,3-benzoxazole-5-carboxylate
CID 129309307
methyl 3-(tert-butylamino)-2-tert-butylimino-1,4-benzoxazine-6-carboxylate
CID 71658404
methyl 2-aminoquinoline-7-carboxylate
CID 118266696
methyl 2-(4,4-difluorobut-3-enylsulfanyl)-1,3-benzoxazole-5-carboxylate
CID 19384301

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylperoxy-1,3-benzoxazole-5-carboxylate?
The IUPAC name of methyl 2-methylperoxy-1,3-benzoxazole-5-carboxylate (CID 59027145) is methyl 2-methylperoxy-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for methyl 2-methylperoxy-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for methyl 2-methylperoxy-1,3-benzoxazole-5-carboxylate is COOc1nc2cc(C(=O)OC)ccc2o1.
What is the InChIKey of methyl 2-methylperoxy-1,3-benzoxazole-5-carboxylate?
The InChIKey is WVMNXTRIBNNDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO5/c1-13-9(12)6-3-4-8-7(5-6)11-10(15-8)16-14-2/h3-5H,1-2H3.
What are the key properties of methyl 2-methylperoxy-1,3-benzoxazole-5-carboxylate?
methyl 2-methylperoxy-1,3-benzoxazole-5-carboxylate has a molecular weight of 223.18 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylperoxy-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 59027145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).