2-amino-3,4,5,6-tetradeuteriobenzoic acid;hydrochloride

C7H8ClNO2 — CID 76973651

IUPAC2-amino-3,4,5,6-tetradeuteriobenzoic acid;hydrochloride
SMILESCl.[2H]c1c([2H])c([2H])c(C(=O)O)c(N)c1[2H]
InChIInChI=1S/C7H7NO2.ClH/c8-6-4-2-1-3-5(6)7(9)10;/h1-4H,8H2,(H,9,10);1H/i1D,2D,3D,4D;
InChIKeyGNMFPYJORUCLEY-FOMJDCLLSA-N
MW177.62 g/mol
LogP1.39
Rot. Bonds1

About 2-amino-3,4,5,6-tetradeuteriobenzoic acid;hydrochloride

2-amino-3,4,5,6-tetradeuteriobenzoic acid;hydrochloride (PubChem CID 76973651) has the molecular formula C7H8ClNO2 and a molecular weight of 177.62 g/mol. Its IUPAC name is 2-amino-3,4,5,6-tetradeuteriobenzoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-3,4,5,6-tetradeuteriobenzoic acid;hydrochloride
PubChem CID76973651
Molecular FormulaC7H8ClNO2
Molecular Weight177.62 g/mol
Exact Mass177.05
IUPAC Name2-amino-3,4,5,6-tetradeuteriobenzoic acid;hydrochloride
SMILESCl.[2H]c1c([2H])c([2H])c(C(=O)O)c(N)c1[2H]
InChIInChI=1S/C7H7NO2.ClH/c8-6-4-2-1-3-5(6)7(9)10;/h1-4H,8H2,(H,9,10);1H/i1D,2D,3D,4D;
InChIKeyGNMFPYJORUCLEY-FOMJDCLLSA-N
XLogP1.39
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.62
LogP ≤ 51.39
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

3-amino-4,5,6-trideuteriophthalic acid
CID 90276708
2-carbamoyl-3,4,5,6-tetradeuteriobenzoic acid
CID 76974611
2,3-dichloro-4,5,6-trideuterio(13C)benzoic acid
CID 169438174
2-butan-2-yloxycarbonyl-3,4,5,6-tetradeuteriobenzoic acid
CID 169444232
2-(5-carboxypentoxycarbonyl)-3,4,5,6-tetradeuteriobenzoic acid
CID 169444236
2-aminobenzoic acid;carbamic acid;hydrochloride
CID 67293810
2-bromo-3,4,5,6-tetradeuteriobenzamide
CID 11195051
2-amino-4,5-diiodobenzoic acid
CID 20534143
bis(2-aminobenzoic acid);nickel
CID 73156847
CID 172796646
CID 172796646
2-aminobenzoic acid;azane
CID 21425790
2-aminobenzoic acid;hydrate
CID 70144361

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,4,5,6-tetradeuteriobenzoic acid;hydrochloride?
The IUPAC name of 2-amino-3,4,5,6-tetradeuteriobenzoic acid;hydrochloride (CID 76973651) is 2-amino-3,4,5,6-tetradeuteriobenzoic acid;hydrochloride.
What is the SMILES notation for 2-amino-3,4,5,6-tetradeuteriobenzoic acid;hydrochloride?
The canonical SMILES for 2-amino-3,4,5,6-tetradeuteriobenzoic acid;hydrochloride is Cl.[2H]c1c([2H])c([2H])c(C(=O)O)c(N)c1[2H].
What is the InChIKey of 2-amino-3,4,5,6-tetradeuteriobenzoic acid;hydrochloride?
The InChIKey is GNMFPYJORUCLEY-FOMJDCLLSA-N. The full InChI is InChI=1S/C7H7NO2.ClH/c8-6-4-2-1-3-5(6)7(9)10;/h1-4H,8H2,(H,9,10);1H/i1D,2D,3D,4D;.
What are the key properties of 2-amino-3,4,5,6-tetradeuteriobenzoic acid;hydrochloride?
2-amino-3,4,5,6-tetradeuteriobenzoic acid;hydrochloride has a molecular weight of 177.62 g/mol, XLogP of 1.39, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,4,5,6-tetradeuteriobenzoic acid;hydrochloride is sourced from PubChem (CID 76973651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).