6-carboxy-N-hydroxy-2,3,4-trimethoxybenzeneamine oxide

C10H13NO7 — CID 21117177

IUPAC6-carboxy-N-hydroxy-2,3,4-trimethoxybenzeneamine oxide
SMILESCOc1cc(C(=O)O)c([NH+]([O-])O)c(OC)c1OC
InChIInChI=1S/C10H13NO7/c1-16-6-4-5(10(12)13)7(11(14)15)9(18-3)8(6)17-2/h4,11,14H,1-3H3,(H,12,13)
InChIKeyOVHOSTUANQWAPK-UHFFFAOYSA-N
MW259.21 g/mol
LogP-0.19
Rot. Bonds5

About 6-carboxy-N-hydroxy-2,3,4-trimethoxybenzeneamine oxide

6-carboxy-N-hydroxy-2,3,4-trimethoxybenzeneamine oxide (PubChem CID 21117177) has the molecular formula C10H13NO7 and a molecular weight of 259.21 g/mol. Its IUPAC name is 6-carboxy-N-hydroxy-2,3,4-trimethoxybenzeneamine oxide.

Molecular Properties

Compound Name6-carboxy-N-hydroxy-2,3,4-trimethoxybenzeneamine oxide
PubChem CID21117177
Molecular FormulaC10H13NO7
Molecular Weight259.21 g/mol
Exact Mass259.07
IUPAC Name6-carboxy-N-hydroxy-2,3,4-trimethoxybenzeneamine oxide
SMILESCOc1cc(C(=O)O)c([NH+]([O-])O)c(OC)c1OC
InChIInChI=1S/C10H13NO7/c1-16-6-4-5(10(12)13)7(11(14)15)9(18-3)8(6)17-2/h4,11,14H,1-3H3,(H,12,13)
InChIKeyOVHOSTUANQWAPK-UHFFFAOYSA-N
XLogP-0.19
TPSA112.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-carboxy-N-hydroxy-2,3,4-trimethoxybenzeneamine oxide?
The IUPAC name of 6-carboxy-N-hydroxy-2,3,4-trimethoxybenzeneamine oxide (CID 21117177) is 6-carboxy-N-hydroxy-2,3,4-trimethoxybenzeneamine oxide.
What is the SMILES notation for 6-carboxy-N-hydroxy-2,3,4-trimethoxybenzeneamine oxide?
The canonical SMILES for 6-carboxy-N-hydroxy-2,3,4-trimethoxybenzeneamine oxide is COc1cc(C(=O)O)c([NH+]([O-])O)c(OC)c1OC.
What is the InChIKey of 6-carboxy-N-hydroxy-2,3,4-trimethoxybenzeneamine oxide?
The InChIKey is OVHOSTUANQWAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO7/c1-16-6-4-5(10(12)13)7(11(14)15)9(18-3)8(6)17-2/h4,11,14H,1-3H3,(H,12,13).
What are the key properties of 6-carboxy-N-hydroxy-2,3,4-trimethoxybenzeneamine oxide?
6-carboxy-N-hydroxy-2,3,4-trimethoxybenzeneamine oxide has a molecular weight of 259.21 g/mol, XLogP of -0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-carboxy-N-hydroxy-2,3,4-trimethoxybenzeneamine oxide is sourced from PubChem (CID 21117177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).