4-(1,2-dicarboxyethyl)-N-methoxybenzeneamine oxide

C11H13NO6 — CID 163775206

IUPAC4-(1,2-dicarboxyethyl)-N-methoxybenzeneamine oxide
SMILESCO[NH+]([O-])c1ccc(C(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C11H13NO6/c1-18-12(17)8-4-2-7(3-5-8)9(11(15)16)6-10(13)14/h2-5,9,12H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyMJVCDXRYERXAHT-UHFFFAOYSA-N
MW255.23 g/mol
LogP-0.09
Rot. Bonds6

About 4-(1,2-dicarboxyethyl)-N-methoxybenzeneamine oxide

4-(1,2-dicarboxyethyl)-N-methoxybenzeneamine oxide (PubChem CID 163775206) has the molecular formula C11H13NO6 and a molecular weight of 255.23 g/mol. Its IUPAC name is 4-(1,2-dicarboxyethyl)-N-methoxybenzeneamine oxide.

Molecular Properties

Compound Name4-(1,2-dicarboxyethyl)-N-methoxybenzeneamine oxide
PubChem CID163775206
Molecular FormulaC11H13NO6
Molecular Weight255.23 g/mol
Exact Mass255.07
IUPAC Name4-(1,2-dicarboxyethyl)-N-methoxybenzeneamine oxide
SMILESCO[NH+]([O-])c1ccc(C(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C11H13NO6/c1-18-12(17)8-4-2-7(3-5-8)9(11(15)16)6-10(13)14/h2-5,9,12H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyMJVCDXRYERXAHT-UHFFFAOYSA-N
XLogP-0.09
TPSA111.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-0.09
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-(1,2-dicarboxyethyl)phenyl]-methoxy-oxoazanium
CID 58862356
2-phenylbutanedioic acid
CID 161009404
2-[4-[2-[4-(1,2-dicarboxyethyl)phenoxy]ethoxy]phenyl]butanedioic acid
CID 5159637
europium;tris(2-phenylbutanedioic acid)
CID 156846982
[4-(1,2-dicarboxyethyl)phenyl]-oxoazanium hydroxide
CID 160665697
(2S)-2-(4-cyclopropylphenyl)butanedioic acid
CID 799527
2-(3,4-diethoxyphenyl)butanedioic acid
CID 4917876
2-(4-isocyanatophenyl)butanedioic acid
CID 169355618
2-(4-pyrrolidin-1-ylphenyl)butanedioic acid
CID 168515530
4-oxo-2-phenylhexanoic acid
CID 13284198
3-fluoro-2-(4-methoxyphenyl)propanoic acid
CID 20555403
(2R)-4,4,4-trifluoro-2-(4-methoxyphenyl)butanoic acid
CID 125456327

Frequently Asked Questions

What is the IUPAC name of 4-(1,2-dicarboxyethyl)-N-methoxybenzeneamine oxide?
The IUPAC name of 4-(1,2-dicarboxyethyl)-N-methoxybenzeneamine oxide (CID 163775206) is 4-(1,2-dicarboxyethyl)-N-methoxybenzeneamine oxide.
What is the SMILES notation for 4-(1,2-dicarboxyethyl)-N-methoxybenzeneamine oxide?
The canonical SMILES for 4-(1,2-dicarboxyethyl)-N-methoxybenzeneamine oxide is CO[NH+]([O-])c1ccc(C(CC(=O)O)C(=O)O)cc1.
What is the InChIKey of 4-(1,2-dicarboxyethyl)-N-methoxybenzeneamine oxide?
The InChIKey is MJVCDXRYERXAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6/c1-18-12(17)8-4-2-7(3-5-8)9(11(15)16)6-10(13)14/h2-5,9,12H,6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-(1,2-dicarboxyethyl)-N-methoxybenzeneamine oxide?
4-(1,2-dicarboxyethyl)-N-methoxybenzeneamine oxide has a molecular weight of 255.23 g/mol, XLogP of -0.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-dicarboxyethyl)-N-methoxybenzeneamine oxide is sourced from PubChem (CID 163775206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).