dimethyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)imino]butanedioate

C13H12N2O6 — CID 91308349

IUPACdimethyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)imino]butanedioate
SMILESCOC(=O)C/C(=N\c1ccc2[nH]c(=O)oc2c1)C(=O)OC
InChIInChI=1S/C13H12N2O6/c1-19-11(16)6-9(12(17)20-2)14-7-3-4-8-10(5-7)21-13(18)15-8/h3-5H,6H2,1-2H3,(H,15,18)/b14-9+
InChIKeyKLMIVKOKWICRFB-NTEUORMPSA-N
MW292.25 g/mol
LogP0.93
Rot. Bonds4

About dimethyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)imino]butanedioate

dimethyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)imino]butanedioate (PubChem CID 91308349) has the molecular formula C13H12N2O6 and a molecular weight of 292.25 g/mol. Its IUPAC name is dimethyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)imino]butanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)imino]butanedioate
PubChem CID91308349
Molecular FormulaC13H12N2O6
Molecular Weight292.25 g/mol
Exact Mass292.07
IUPAC Namedimethyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)imino]butanedioate
SMILESCOC(=O)C/C(=N\c1ccc2[nH]c(=O)oc2c1)C(=O)OC
InChIInChI=1S/C13H12N2O6/c1-19-11(16)6-9(12(17)20-2)14-7-3-4-8-10(5-7)21-13(18)15-8/h3-5H,6H2,1-2H3,(H,15,18)/b14-9+
InChIKeyKLMIVKOKWICRFB-NTEUORMPSA-N
XLogP0.93
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoate
CID 115174350
methyl 4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoate
CID 110662078
methyl 3-amino-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoate
CID 82351441
dimethyl 2-(4-propan-2-yloxyphenyl)iminobutanedioate
CID 91290433
ethyl 2-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]acetate
CID 53304199
methyl 2-[3-oxo-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperazin-2-yl]acetate
CID 19259639
methyl 2-[methyl-(2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetate
CID 115232824
6-(4-methoxybenzoyl)-3H-1,3-benzoxazol-2-one
CID 3059536
dimethyl 2-[(2,4-dioxo-1H-pyrimidin-5-yl)imino]butanedioate
CID 90777870
2-methyl-2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethylamino]propanoic acid
CID 115128107
methyl 4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoate
CID 47157162
1-methyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea
CID 115169173

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)imino]butanedioate?
The IUPAC name of dimethyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)imino]butanedioate (CID 91308349) is dimethyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)imino]butanedioate.
What is the SMILES notation for dimethyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)imino]butanedioate?
The canonical SMILES for dimethyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)imino]butanedioate is COC(=O)C/C(=N\c1ccc2[nH]c(=O)oc2c1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)imino]butanedioate?
The InChIKey is KLMIVKOKWICRFB-NTEUORMPSA-N. The full InChI is InChI=1S/C13H12N2O6/c1-19-11(16)6-9(12(17)20-2)14-7-3-4-8-10(5-7)21-13(18)15-8/h3-5H,6H2,1-2H3,(H,15,18)/b14-9+.
What are the key properties of dimethyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)imino]butanedioate?
dimethyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)imino]butanedioate has a molecular weight of 292.25 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)imino]butanedioate is sourced from PubChem (CID 91308349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).