4-amino-2,6-dideuteriobenzoic acid

C7H7NO2 — CID 50924373

IUPAC4-amino-2,6-dideuteriobenzoic acid
SMILES[2H]c1cc(N)cc([2H])c1C(=O)O
InChIInChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/i1D,2D
InChIKeyALYNCZNDIQEVRV-QDNHWIQGSA-N
MW139.15 g/mol
LogP0.97
Rot. Bonds1

About 4-amino-2,6-dideuteriobenzoic acid

4-amino-2,6-dideuteriobenzoic acid (PubChem CID 50924373) has the molecular formula C7H7NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 4-amino-2,6-dideuteriobenzoic acid.

Molecular Properties

Compound Name4-amino-2,6-dideuteriobenzoic acid
PubChem CID50924373
Molecular FormulaC7H7NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name4-amino-2,6-dideuteriobenzoic acid
SMILES[2H]c1cc(N)cc([2H])c1C(=O)O
InChIInChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/i1D,2D
InChIKeyALYNCZNDIQEVRV-QDNHWIQGSA-N
XLogP0.97
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-deuteriobenzoic acid
CID 175767328
4-aminobenzoic acid;hydrofluoride
CID 159690577
bis(4-aminobenzoic acid);ethene
CID 158776608
5-aminobenzene-1,3-dicarboxylic acid;benzene-1,4-diamine
CID 142851105
4-aminobenzoic acid;cyclohexane-1,2,3,4,5,6-hexol
CID 67913871
benzene-1,4-diamine;naphthalene-2,6-dicarboxylic acid
CID 175159598
bis(4-aminobenzoic acid);dihydroxy(oxo)azanium;silver;hydrate
CID 6395154
hexakis(4-aminobenzoic acid);tris(1,4,7,10,13,16-hexaoxacyclooctadecane)
CID 139064226
2,3,4,5-tetradeuteriobenzoic acid
CID 87130474
terephthalic acid
CID 160582437
benzoic acid;4-methylaniline
CID 86190446
3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 76973010

Frequently Asked Questions

What is the IUPAC name of 4-amino-2,6-dideuteriobenzoic acid?
The IUPAC name of 4-amino-2,6-dideuteriobenzoic acid (CID 50924373) is 4-amino-2,6-dideuteriobenzoic acid.
What is the SMILES notation for 4-amino-2,6-dideuteriobenzoic acid?
The canonical SMILES for 4-amino-2,6-dideuteriobenzoic acid is [2H]c1cc(N)cc([2H])c1C(=O)O.
What is the InChIKey of 4-amino-2,6-dideuteriobenzoic acid?
The InChIKey is ALYNCZNDIQEVRV-QDNHWIQGSA-N. The full InChI is InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/i1D,2D.
What are the key properties of 4-amino-2,6-dideuteriobenzoic acid?
4-amino-2,6-dideuteriobenzoic acid has a molecular weight of 139.15 g/mol, XLogP of 0.97, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,6-dideuteriobenzoic acid is sourced from PubChem (CID 50924373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).