methyl 2-(dihydroxyamino)-4-(dioxidoamino)-6-[hydroxy(oxido)amino]benzoate

C8H8N3O8-3 — CID 163150868

IUPACmethyl 2-(dihydroxyamino)-4-(dioxidoamino)-6-[hydroxy(oxido)amino]benzoate
SMILESCOC(=O)c1c(N([O-])O)cc(N([O-])[O-])cc1N(O)O
InChIInChI=1S/C8H8N3O8/c1-19-8(12)7-5(10(15)16)2-4(9(13)14)3-6(7)11(17)18/h2-3,15-17H,1H3/q-3
InChIKeyQZLJOXCWGMZJPR-UHFFFAOYSA-N
MW274.17 g/mol
LogP0.55
Rot. Bonds4

About methyl 2-(dihydroxyamino)-4-(dioxidoamino)-6-[hydroxy(oxido)amino]benzoate

methyl 2-(dihydroxyamino)-4-(dioxidoamino)-6-[hydroxy(oxido)amino]benzoate (PubChem CID 163150868) has the molecular formula C8H8N3O8-3 and a molecular weight of 274.17 g/mol. Its IUPAC name is methyl 2-(dihydroxyamino)-4-(dioxidoamino)-6-[hydroxy(oxido)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-(dihydroxyamino)-4-(dioxidoamino)-6-[hydroxy(oxido)amino]benzoate
PubChem CID163150868
Molecular FormulaC8H8N3O8-3
Molecular Weight274.17 g/mol
Exact Mass274.03
IUPAC Namemethyl 2-(dihydroxyamino)-4-(dioxidoamino)-6-[hydroxy(oxido)amino]benzoate
SMILESCOC(=O)c1c(N([O-])O)cc(N([O-])[O-])cc1N(O)O
InChIInChI=1S/C8H8N3O8/c1-19-8(12)7-5(10(15)16)2-4(9(13)14)3-6(7)11(17)18/h2-3,15-17H,1H3/q-3
InChIKeyQZLJOXCWGMZJPR-UHFFFAOYSA-N
XLogP0.55
TPSA165.89 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.17
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-bromo-5-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 163161882
methyl 4-(dimethylamino)-2,6-difluorobenzoate
CID 66909134
4-chloro-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine
CID 163164042
dimethyl 3,5-dimethylbenzene-1,2-dicarboxylate
CID 11499546
dimethyl 2,6-dihydroxybenzene-1,4-dicarboxylate
CID 11790883
methyl 2,6-dichloro-4-(hydroxymethyl)benzoate
CID 66712920
methyl 2,6-diamino-4-methylbenzoate
CID 57005581
dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
methyl 4-chloro-2,6-diiodobenzoate
CID 130775245
methyl 2,6-dibromo-3,5-dihydroxybenzoate
CID 2748027
dimethyl 4-amino-3-methyl-5-nitrobenzene-1,2-dicarboxylate
CID 59761781
dimethyl anthracene-9,10-dicarboxylate
CID 139057809

Frequently Asked Questions

What is the IUPAC name of methyl 2-(dihydroxyamino)-4-(dioxidoamino)-6-[hydroxy(oxido)amino]benzoate?
The IUPAC name of methyl 2-(dihydroxyamino)-4-(dioxidoamino)-6-[hydroxy(oxido)amino]benzoate (CID 163150868) is methyl 2-(dihydroxyamino)-4-(dioxidoamino)-6-[hydroxy(oxido)amino]benzoate.
What is the SMILES notation for methyl 2-(dihydroxyamino)-4-(dioxidoamino)-6-[hydroxy(oxido)amino]benzoate?
The canonical SMILES for methyl 2-(dihydroxyamino)-4-(dioxidoamino)-6-[hydroxy(oxido)amino]benzoate is COC(=O)c1c(N([O-])O)cc(N([O-])[O-])cc1N(O)O.
What is the InChIKey of methyl 2-(dihydroxyamino)-4-(dioxidoamino)-6-[hydroxy(oxido)amino]benzoate?
The InChIKey is QZLJOXCWGMZJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N3O8/c1-19-8(12)7-5(10(15)16)2-4(9(13)14)3-6(7)11(17)18/h2-3,15-17H,1H3/q-3.
What are the key properties of methyl 2-(dihydroxyamino)-4-(dioxidoamino)-6-[hydroxy(oxido)amino]benzoate?
methyl 2-(dihydroxyamino)-4-(dioxidoamino)-6-[hydroxy(oxido)amino]benzoate has a molecular weight of 274.17 g/mol, XLogP of 0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(dihydroxyamino)-4-(dioxidoamino)-6-[hydroxy(oxido)amino]benzoate is sourced from PubChem (CID 163150868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).