3-amino-4,5,6-trideuteriophthalic acid

C8H7NO4 — CID 90276708

IUPAC3-amino-4,5,6-trideuteriophthalic acid
SMILES[2H]c1c([2H])c(N)c(C(=O)O)c(C(=O)O)c1[2H]
InChIInChI=1S/C8H7NO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)/i1D,2D,3D
InChIKeyWGLQHUKCXBXUDV-CBYSEHNBSA-N
MW184.17 g/mol
LogP0.67
Rot. Bonds2

About 3-amino-4,5,6-trideuteriophthalic acid

3-amino-4,5,6-trideuteriophthalic acid (PubChem CID 90276708) has the molecular formula C8H7NO4 and a molecular weight of 184.17 g/mol. Its IUPAC name is 3-amino-4,5,6-trideuteriophthalic acid.

Molecular Properties

Compound Name3-amino-4,5,6-trideuteriophthalic acid
PubChem CID90276708
Molecular FormulaC8H7NO4
Molecular Weight184.17 g/mol
Exact Mass184.06
IUPAC Name3-amino-4,5,6-trideuteriophthalic acid
SMILES[2H]c1c([2H])c(N)c(C(=O)O)c(C(=O)O)c1[2H]
InChIInChI=1S/C8H7NO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)/i1D,2D,3D
InChIKeyWGLQHUKCXBXUDV-CBYSEHNBSA-N
XLogP0.67
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.17
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-3,4,5,6-tetradeuteriobenzoic acid;hydrochloride
CID 76973651
2,3-dichloro-4,5,6-trideuterio(13C)benzoic acid
CID 169438174
2-carbamoyl-3,4,5,6-tetradeuteriobenzoic acid
CID 76974611
3-amino-5-propan-2-ylphthalic acid
CID 100942385
3-amino-2-carboxybenzoate
CID 58908240
2-amino-4,5-diiodobenzoic acid
CID 20534143
benzene-1,2,3,4-tetracarboxylic acid;titanium
CID 162026487
2-amino-6-iodobenzoic acid
CID 12761007
3,4-diamino-5-hydroxyphthalic acid
CID 155288891
4-amino-2,3-dicarbamoylbenzoic acid
CID 23168446
4-amino-2,6-dideuteriobenzoic acid
CID 50924373
bis(2-aminobenzoic acid);nickel
CID 73156847

Frequently Asked Questions

What is the IUPAC name of 3-amino-4,5,6-trideuteriophthalic acid?
The IUPAC name of 3-amino-4,5,6-trideuteriophthalic acid (CID 90276708) is 3-amino-4,5,6-trideuteriophthalic acid.
What is the SMILES notation for 3-amino-4,5,6-trideuteriophthalic acid?
The canonical SMILES for 3-amino-4,5,6-trideuteriophthalic acid is [2H]c1c([2H])c(N)c(C(=O)O)c(C(=O)O)c1[2H].
What is the InChIKey of 3-amino-4,5,6-trideuteriophthalic acid?
The InChIKey is WGLQHUKCXBXUDV-CBYSEHNBSA-N. The full InChI is InChI=1S/C8H7NO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)/i1D,2D,3D.
What are the key properties of 3-amino-4,5,6-trideuteriophthalic acid?
3-amino-4,5,6-trideuteriophthalic acid has a molecular weight of 184.17 g/mol, XLogP of 0.67, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,5,6-trideuteriophthalic acid is sourced from PubChem (CID 90276708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).