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

C10H11NO6 — CID 160665697

IUPAC[4-(1,2-dicarboxyethyl)phenyl]-oxoazanium hydroxide
SMILESO=[NH+]c1ccc(C(CC(=O)O)C(=O)O)cc1.[OH-]
InChIInChI=1S/C10H9NO5.H2O/c12-9(13)5-8(10(14)15)6-1-3-7(11-16)4-2-6;/h1-4,8H,5H2,(H,12,13)(H,14,15);1H2
InChIKeyGIYDCBFHSDFUKN-UHFFFAOYSA-N
MW241.20 g/mol
LogP-0.37
Rot. Bonds5

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

[4-(1,2-dicarboxyethyl)phenyl]-oxoazanium hydroxide (PubChem CID 160665697) has the molecular formula C10H11NO6 and a molecular weight of 241.20 g/mol. Its IUPAC name is [4-(1,2-dicarboxyethyl)phenyl]-oxoazanium hydroxide.

Molecular Properties

Compound Name[4-(1,2-dicarboxyethyl)phenyl]-oxoazanium hydroxide
PubChem CID160665697
Molecular FormulaC10H11NO6
Molecular Weight241.20 g/mol
Exact Mass241.06
IUPAC Name[4-(1,2-dicarboxyethyl)phenyl]-oxoazanium hydroxide
SMILESO=[NH+]c1ccc(C(CC(=O)O)C(=O)O)cc1.[OH-]
InChIInChI=1S/C10H9NO5.H2O/c12-9(13)5-8(10(14)15)6-1-3-7(11-16)4-2-6;/h1-4,8H,5H2,(H,12,13)(H,14,15);1H2
InChIKeyGIYDCBFHSDFUKN-UHFFFAOYSA-N
XLogP-0.37
TPSA135.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenylbutanedioic acid
CID 161009404
europium;tris(2-phenylbutanedioic acid)
CID 156846982
2-[4-[2-[4-(1,2-dicarboxyethyl)phenoxy]ethoxy]phenyl]butanedioic acid
CID 5159637
(2S)-2-(4-cyclopropylphenyl)butanedioic acid
CID 799527
2-(4-isocyanatophenyl)butanedioic acid
CID 169355618
2-(4-pyrrolidin-1-ylphenyl)butanedioic acid
CID 168515530
[4-(1,2-dicarboxyethyl)phenyl]-methoxy-oxoazanium
CID 58862356
(2R)-2-(furan-2-yl)butanedioic acid
CID 919498
4-(1,2-dicarboxyethyl)-N-methoxybenzeneamine oxide
CID 163775206
2-(3,4-diethoxyphenyl)butanedioic acid
CID 4917876
(2S)-4-oxo-2,4-diphenylbutanoic acid
CID 6950859
2-[6-(1,2-dicarboxyethyl)-5-methyl-3-pyridinyl]butanedioic acid
CID 174764952

Frequently Asked Questions

What is the IUPAC name of [4-(1,2-dicarboxyethyl)phenyl]-oxoazanium hydroxide?
The IUPAC name of [4-(1,2-dicarboxyethyl)phenyl]-oxoazanium hydroxide (CID 160665697) is [4-(1,2-dicarboxyethyl)phenyl]-oxoazanium hydroxide.
What is the SMILES notation for [4-(1,2-dicarboxyethyl)phenyl]-oxoazanium hydroxide?
The canonical SMILES for [4-(1,2-dicarboxyethyl)phenyl]-oxoazanium hydroxide is O=[NH+]c1ccc(C(CC(=O)O)C(=O)O)cc1.[OH-].
What is the InChIKey of [4-(1,2-dicarboxyethyl)phenyl]-oxoazanium hydroxide?
The InChIKey is GIYDCBFHSDFUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO5.H2O/c12-9(13)5-8(10(14)15)6-1-3-7(11-16)4-2-6;/h1-4,8H,5H2,(H,12,13)(H,14,15);1H2.
What are the key properties of [4-(1,2-dicarboxyethyl)phenyl]-oxoazanium hydroxide?
[4-(1,2-dicarboxyethyl)phenyl]-oxoazanium hydroxide has a molecular weight of 241.20 g/mol, XLogP of -0.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2-dicarboxyethyl)phenyl]-oxoazanium hydroxide is sourced from PubChem (CID 160665697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).