2-hydroxy-4-methoxycarbonyl-N-methylbenzeneamine oxide

C9H11NO4 — CID 174305532

IUPAC2-hydroxy-4-methoxycarbonyl-N-methylbenzeneamine oxide
SMILESCOC(=O)c1ccc([NH+](C)[O-])c(O)c1
InChIInChI=1S/C9H11NO4/c1-10(13)7-4-3-6(5-8(7)11)9(12)14-2/h3-5,10-11H,1-2H3
InChIKeyQVGFPOCBFMJEJK-UHFFFAOYSA-N
MW197.19 g/mol
LogP-0.18
Rot. Bonds2

About 2-hydroxy-4-methoxycarbonyl-N-methylbenzeneamine oxide

2-hydroxy-4-methoxycarbonyl-N-methylbenzeneamine oxide (PubChem CID 174305532) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 2-hydroxy-4-methoxycarbonyl-N-methylbenzeneamine oxide.

Molecular Properties

Compound Name2-hydroxy-4-methoxycarbonyl-N-methylbenzeneamine oxide
PubChem CID174305532
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name2-hydroxy-4-methoxycarbonyl-N-methylbenzeneamine oxide
SMILESCOC(=O)c1ccc([NH+](C)[O-])c(O)c1
InChIInChI=1S/C9H11NO4/c1-10(13)7-4-3-6(5-8(7)11)9(12)14-2/h3-5,10-11H,1-2H3
InChIKeyQVGFPOCBFMJEJK-UHFFFAOYSA-N
XLogP-0.18
TPSA74.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-chloro-3-hydroxybenzoate
CID 11819787
dimethyl 4-hydroxybenzene-1,3-dicarboxylate;ethane
CID 143860036
methyl 3-hydroxy-4-[(2-hydroxy-4-methoxycarbonylphenyl)disulfanyl]benzoate
CID 22351628
zinc methyl 3-hydroxy-4-sulfanylbenzoate
CID 22351831
methyl 4-hydrazinyl-3-hydroxybenzoate
CID 70230568
methyl 3-hydroxy-4-isocyanobenzoate
CID 59429146
ethane;methyl 3-bromo-4-hydroxybenzoate
CID 143655068
methyl 3-hydroxy-4-(2-methylpropanoyl)benzoate
CID 134494903
methyl 4-(2-amino-2-oxoethyl)-3-hydroxybenzoate
CID 69030416
methyl 4-formamido-3-hydroxybenzoate
CID 91622889
dimethyl 2,6-dihydroxybenzene-1,4-dicarboxylate
CID 11790883
methyl 3-hydroxy-4-(2-methoxyethoxy)benzoate
CID 141235728

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methoxycarbonyl-N-methylbenzeneamine oxide?
The IUPAC name of 2-hydroxy-4-methoxycarbonyl-N-methylbenzeneamine oxide (CID 174305532) is 2-hydroxy-4-methoxycarbonyl-N-methylbenzeneamine oxide.
What is the SMILES notation for 2-hydroxy-4-methoxycarbonyl-N-methylbenzeneamine oxide?
The canonical SMILES for 2-hydroxy-4-methoxycarbonyl-N-methylbenzeneamine oxide is COC(=O)c1ccc([NH+](C)[O-])c(O)c1.
What is the InChIKey of 2-hydroxy-4-methoxycarbonyl-N-methylbenzeneamine oxide?
The InChIKey is QVGFPOCBFMJEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-10(13)7-4-3-6(5-8(7)11)9(12)14-2/h3-5,10-11H,1-2H3.
What are the key properties of 2-hydroxy-4-methoxycarbonyl-N-methylbenzeneamine oxide?
2-hydroxy-4-methoxycarbonyl-N-methylbenzeneamine oxide has a molecular weight of 197.19 g/mol, XLogP of -0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methoxycarbonyl-N-methylbenzeneamine oxide is sourced from PubChem (CID 174305532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).