[4-(1,2-dicarboxyethyl)phenyl]-methoxy-oxoazanium

C11H12NO6+ — CID 58862356

IUPAC[4-(1,2-dicarboxyethyl)phenyl]-methoxy-oxoazanium
SMILESCO[N+](=O)c1ccc(C(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C11H11NO6/c1-18-12(17)8-4-2-7(3-5-8)9(11(15)16)6-10(13)14/h2-5,9H,6H2,1H3,(H-,13,14,15,16)/p+1
InChIKeyISYSPGRDDVHQGR-UHFFFAOYSA-O
MW254.22 g/mol
LogP1.30
Rot. Bonds6

About [4-(1,2-dicarboxyethyl)phenyl]-methoxy-oxoazanium

[4-(1,2-dicarboxyethyl)phenyl]-methoxy-oxoazanium (PubChem CID 58862356) has the molecular formula C11H12NO6+ and a molecular weight of 254.22 g/mol. Its IUPAC name is [4-(1,2-dicarboxyethyl)phenyl]-methoxy-oxoazanium.

Molecular Properties

Compound Name[4-(1,2-dicarboxyethyl)phenyl]-methoxy-oxoazanium
PubChem CID58862356
Molecular FormulaC11H12NO6+
Molecular Weight254.22 g/mol
Exact Mass254.07
IUPAC Name[4-(1,2-dicarboxyethyl)phenyl]-methoxy-oxoazanium
SMILESCO[N+](=O)c1ccc(C(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C11H11NO6/c1-18-12(17)8-4-2-7(3-5-8)9(11(15)16)6-10(13)14/h2-5,9H,6H2,1H3,(H-,13,14,15,16)/p+1
InChIKeyISYSPGRDDVHQGR-UHFFFAOYSA-O
XLogP1.30
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.22
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-phenylbutanedioic acid
CID 161009404
4-(1,2-dicarboxyethyl)-N-methoxybenzeneamine oxide
CID 163775206
2-[4-[2-[4-(1,2-dicarboxyethyl)phenoxy]ethoxy]phenyl]butanedioic acid
CID 5159637
europium;tris(2-phenylbutanedioic acid)
CID 156846982
2-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]butanedioic acid
CID 175556752
[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
3-fluoro-2-(4-methoxyphenyl)propanoic acid
CID 20555403
(4-nitrophenyl) butanoate;2-(4-nitrophenyl)butanoic acid
CID 159031009

Frequently Asked Questions

What is the IUPAC name of [4-(1,2-dicarboxyethyl)phenyl]-methoxy-oxoazanium?
The IUPAC name of [4-(1,2-dicarboxyethyl)phenyl]-methoxy-oxoazanium (CID 58862356) is [4-(1,2-dicarboxyethyl)phenyl]-methoxy-oxoazanium.
What is the SMILES notation for [4-(1,2-dicarboxyethyl)phenyl]-methoxy-oxoazanium?
The canonical SMILES for [4-(1,2-dicarboxyethyl)phenyl]-methoxy-oxoazanium is CO[N+](=O)c1ccc(C(CC(=O)O)C(=O)O)cc1.
What is the InChIKey of [4-(1,2-dicarboxyethyl)phenyl]-methoxy-oxoazanium?
The InChIKey is ISYSPGRDDVHQGR-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H11NO6/c1-18-12(17)8-4-2-7(3-5-8)9(11(15)16)6-10(13)14/h2-5,9H,6H2,1H3,(H-,13,14,15,16)/p+1.
What are the key properties of [4-(1,2-dicarboxyethyl)phenyl]-methoxy-oxoazanium?
[4-(1,2-dicarboxyethyl)phenyl]-methoxy-oxoazanium has a molecular weight of 254.22 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2-dicarboxyethyl)phenyl]-methoxy-oxoazanium is sourced from PubChem (CID 58862356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).