methyl 3-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]benzoate

C11H10N4O4 — CID 62686184

IUPACmethyl 3-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2nonc2N)c1
InChIInChI=1S/C11H10N4O4/c1-18-11(17)6-3-2-4-7(5-6)13-10(16)8-9(12)15-19-14-8/h2-5H,1H3,(H2,12,15)(H,13,16)
InChIKeyKWNQTPJACGYZNZ-UHFFFAOYSA-N
MW262.23 g/mol
LogP0.69
Rot. Bonds3

About methyl 3-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]benzoate

methyl 3-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]benzoate (PubChem CID 62686184) has the molecular formula C11H10N4O4 and a molecular weight of 262.23 g/mol. Its IUPAC name is methyl 3-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]benzoate
PubChem CID62686184
Molecular FormulaC11H10N4O4
Molecular Weight262.23 g/mol
Exact Mass262.07
IUPAC Namemethyl 3-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2nonc2N)c1
InChIInChI=1S/C11H10N4O4/c1-18-11(17)6-3-2-4-7(5-6)13-10(16)8-9(12)15-19-14-8/h2-5H,1H3,(H2,12,15)(H,13,16)
InChIKeyKWNQTPJACGYZNZ-UHFFFAOYSA-N
XLogP0.69
TPSA120.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-N-(3-carbamoylphenyl)-1,2,5-oxadiazole-3-carboxamide
CID 55103910
4-amino-N-[3-(propan-2-ylcarbamoyl)phenyl]-1,2,5-oxadiazole-3-carboxamide
CID 62687601
methyl 3-[(4-methyl-1,2-oxazole-3-carbonyl)amino]benzoate
CID 110861628
methyl 3-(carbamoylamino)benzoate
CID 2822841
4-amino-N-(3-pyrrolidin-1-ylphenyl)-1,2,5-oxadiazole-3-carboxamide
CID 62688150
methyl 3-[(5-phenyl-1,3-oxazole-4-carbonyl)amino]benzoate
CID 110689290
4-amino-N-[3-(1-methyltetrazol-5-yl)phenyl]-1,2,5-oxadiazole-3-carboxamide
CID 62688500
methyl 3-(pyrimidine-4-carbonylamino)benzoate
CID 110699213
methyl 3-[(4-methylfuran-2-carbonyl)amino]benzoate
CID 110861662
methyl 3-[(4-amino-2-chlorobenzoyl)amino]benzoate
CID 28748885
2-[(3-methoxycarbonylphenyl)carbamoyl]benzoic acid
CID 746419
methyl 3-[(2-anilino-2-oxoacetyl)amino]benzoate
CID 108986708

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]benzoate?
The IUPAC name of methyl 3-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]benzoate (CID 62686184) is methyl 3-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 3-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]benzoate?
The canonical SMILES for methyl 3-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]benzoate is COC(=O)c1cccc(NC(=O)c2nonc2N)c1.
What is the InChIKey of methyl 3-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]benzoate?
The InChIKey is KWNQTPJACGYZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O4/c1-18-11(17)6-3-2-4-7(5-6)13-10(16)8-9(12)15-19-14-8/h2-5H,1H3,(H2,12,15)(H,13,16).
What are the key properties of methyl 3-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]benzoate?
methyl 3-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]benzoate has a molecular weight of 262.23 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]benzoate is sourced from PubChem (CID 62686184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).