4-(methylaminooxy)phthalic acid

C9H9NO5 — CID 174708715

IUPAC4-(methylaminooxy)phthalic acid
SMILESCNOc1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C9H9NO5/c1-10-15-5-2-3-6(8(11)12)7(4-5)9(13)14/h2-4,10H,1H3,(H,11,12)(H,13,14)
InChIKeyDAOOTZMXYIQVJS-UHFFFAOYSA-N
MW211.17 g/mol
LogP0.60
Rot. Bonds4

About 4-(methylaminooxy)phthalic acid

4-(methylaminooxy)phthalic acid (PubChem CID 174708715) has the molecular formula C9H9NO5 and a molecular weight of 211.17 g/mol. Its IUPAC name is 4-(methylaminooxy)phthalic acid.

Molecular Properties

Compound Name4-(methylaminooxy)phthalic acid
PubChem CID174708715
Molecular FormulaC9H9NO5
Molecular Weight211.17 g/mol
Exact Mass211.05
IUPAC Name4-(methylaminooxy)phthalic acid
SMILESCNOc1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C9H9NO5/c1-10-15-5-2-3-6(8(11)12)7(4-5)9(13)14/h2-4,10H,1H3,(H,11,12)(H,13,14)
InChIKeyDAOOTZMXYIQVJS-UHFFFAOYSA-N
XLogP0.60
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(hydroxymethoxy)phthalic acid
CID 59987177
4-boronooxyphthalic acid
CID 142763487
4-(trifluoromethylsulfonyloxy)phthalic acid
CID 87855598
4-cyanatophthalic acid
CID 139964459
4-(3-oxopropoxy)phthalic acid
CID 57222594
ethane;4-phenylmethoxyphthalic acid
CID 90802135
2-methoxycarbonyl-4-phenoxybenzoic acid
CID 142601044
4-[(3,4-dicarboxyphenoxy)-diphenyl-λ4-sulfanyl]oxyphthalic acid
CID 23168447
4-methoxy-2-(methylamino)benzoic acid
CID 70479848
4-[[2,6-bis(3,4-dicarboxyphenoxy)-4-pyridinyl]oxy]phthalic acid
CID 67343205
CID 175992554
CID 175992554
5-(methylcarbamoyl)benzene-1,2,4-tricarboxylic acid
CID 20548798

Frequently Asked Questions

What is the IUPAC name of 4-(methylaminooxy)phthalic acid?
The IUPAC name of 4-(methylaminooxy)phthalic acid (CID 174708715) is 4-(methylaminooxy)phthalic acid.
What is the SMILES notation for 4-(methylaminooxy)phthalic acid?
The canonical SMILES for 4-(methylaminooxy)phthalic acid is CNOc1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 4-(methylaminooxy)phthalic acid?
The InChIKey is DAOOTZMXYIQVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5/c1-10-15-5-2-3-6(8(11)12)7(4-5)9(13)14/h2-4,10H,1H3,(H,11,12)(H,13,14).
What are the key properties of 4-(methylaminooxy)phthalic acid?
4-(methylaminooxy)phthalic acid has a molecular weight of 211.17 g/mol, XLogP of 0.60, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylaminooxy)phthalic acid is sourced from PubChem (CID 174708715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).