4-amino-3-deuteriobenzoic acid

C7H7NO2 — CID 175767328

IUPAC4-amino-3-deuteriobenzoic acid
SMILES[2H]c1cc(C(=O)O)ccc1N
InChIInChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/i3D
InChIKeyALYNCZNDIQEVRV-WFVSFCRTSA-N
MW138.14 g/mol
LogP0.97
Rot. Bonds1

About 4-amino-3-deuteriobenzoic acid

4-amino-3-deuteriobenzoic acid (PubChem CID 175767328) has the molecular formula C7H7NO2 and a molecular weight of 138.14 g/mol. Its IUPAC name is 4-amino-3-deuteriobenzoic acid.

Molecular Properties

Compound Name4-amino-3-deuteriobenzoic acid
PubChem CID175767328
Molecular FormulaC7H7NO2
Molecular Weight138.14 g/mol
Exact Mass138.05
IUPAC Name4-amino-3-deuteriobenzoic acid
SMILES[2H]c1cc(C(=O)O)ccc1N
InChIInChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/i3D
InChIKeyALYNCZNDIQEVRV-WFVSFCRTSA-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 ≤ 500138.14
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-aminobenzoic acid;hydrofluoride
CID 159690577
bis(4-aminobenzoic acid);ethene
CID 158776608
4-amino-2,6-dideuteriobenzoic acid
CID 50924373
4-aminobenzoic acid;cyclohexane-1,2,3,4,5,6-hexol
CID 67913871
terephthalic acid
CID 160582437
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
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
terephthalic acid;dihydrofluoride
CID 70485309
bis(4-aminobenzoic acid);butane-1,1-diol
CID 66968350
cobalt;nickel;terephthalic acid
CID 175016500

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-deuteriobenzoic acid?
The IUPAC name of 4-amino-3-deuteriobenzoic acid (CID 175767328) is 4-amino-3-deuteriobenzoic acid.
What is the SMILES notation for 4-amino-3-deuteriobenzoic acid?
The canonical SMILES for 4-amino-3-deuteriobenzoic acid is [2H]c1cc(C(=O)O)ccc1N.
What is the InChIKey of 4-amino-3-deuteriobenzoic acid?
The InChIKey is ALYNCZNDIQEVRV-WFVSFCRTSA-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)/i3D.
What are the key properties of 4-amino-3-deuteriobenzoic acid?
4-amino-3-deuteriobenzoic acid has a molecular weight of 138.14 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-3-deuteriobenzoic acid is sourced from PubChem (CID 175767328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).