3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)oxetane-3-carboxamide

C12H12N2O4 — CID 116876214

IUPAC3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)oxetane-3-carboxamide
SMILESCn1c(=O)oc2cc(C3(C(N)=O)COC3)ccc21
InChIInChI=1S/C12H12N2O4/c1-14-8-3-2-7(4-9(8)18-11(14)16)12(10(13)15)5-17-6-12/h2-4H,5-6H2,1H3,(H2,13,15)
InChIKeyZMRJFLCCIZNAND-UHFFFAOYSA-N
MW248.24 g/mol
LogP-0.12
Rot. Bonds2

About 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)oxetane-3-carboxamide

3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)oxetane-3-carboxamide (PubChem CID 116876214) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)oxetane-3-carboxamide.

Molecular Properties

Compound Name3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)oxetane-3-carboxamide
PubChem CID116876214
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)oxetane-3-carboxamide
SMILESCn1c(=O)oc2cc(C3(C(N)=O)COC3)ccc21
InChIInChI=1S/C12H12N2O4/c1-14-8-3-2-7(4-9(8)18-11(14)16)12(10(13)15)5-17-6-12/h2-4H,5-6H2,1H3,(H2,13,15)
InChIKeyZMRJFLCCIZNAND-UHFFFAOYSA-N
XLogP-0.12
TPSA87.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[1-(hydroxymethyl)cyclobutyl]-3-methyl-1,3-benzoxazol-2-one
CID 116963804
5-(1-aminocyclopropyl)-3-methyl-1,3-benzoxazol-2-one
CID 117292543
5-(3-chlorooxetan-3-yl)-3-methyl-1,3-benzoxazol-2-one
CID 116876549
3-methyl-5-(3-sulfanyloxetan-3-yl)-1,3-benzoxazol-2-one
CID 116872920
1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)cyclobutane-1-carboxylic acid
CID 117369870
3-methyl-2-oxo-1,3-benzoxazole-5-carboxamide
CID 82491054
3-methyl-2-oxo-1,3-benzoxazole-6-carbohydrazide
CID 116843326
3-methyl-5-[3-(methylamino)oxetan-3-yl]-1,3-benzoxazol-2-one
CID 116872807
5-[3-(chloromethyl)oxetan-3-yl]-3-methyl-1,3-benzoxazol-2-one
CID 116871449
6-chloro-3-methyl-1,3-benzoxazol-2-one
CID 843790
6-(2,2-dimethylpropanoyl)-3-methyl-1,3-benzoxazol-2-one
CID 62275157
methyl 3-methyl-2-oxo-1,3-benzoxazole-6-carboxylate
CID 15122885

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)oxetane-3-carboxamide?
The IUPAC name of 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)oxetane-3-carboxamide (CID 116876214) is 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)oxetane-3-carboxamide.
What is the SMILES notation for 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)oxetane-3-carboxamide?
The canonical SMILES for 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)oxetane-3-carboxamide is Cn1c(=O)oc2cc(C3(C(N)=O)COC3)ccc21.
What is the InChIKey of 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)oxetane-3-carboxamide?
The InChIKey is ZMRJFLCCIZNAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-14-8-3-2-7(4-9(8)18-11(14)16)12(10(13)15)5-17-6-12/h2-4H,5-6H2,1H3,(H2,13,15).
What are the key properties of 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)oxetane-3-carboxamide?
3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)oxetane-3-carboxamide has a molecular weight of 248.24 g/mol, XLogP of -0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)oxetane-3-carboxamide is sourced from PubChem (CID 116876214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).