2,3-dichloro-4,5,6-trideuterio(13C)benzoic acid

C7H4Cl2O2 — CID 169438174

IUPAC2,3-dichloro-4,5,6-trideuterio(13C)benzoic acid
SMILES[2H]c1c([2H])c(Cl)c(Cl)c([13C](=O)O)c1[2H]
InChIInChI=1S/C7H4Cl2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)/i1D,2D,3D,7+1
InChIKeyQAOJBHRZQQDFHA-PAKQKFEYSA-N
MW195.02 g/mol
LogP2.69
Rot. Bonds1

About 2,3-dichloro-4,5,6-trideuterio(13C)benzoic acid

2,3-dichloro-4,5,6-trideuterio(13C)benzoic acid (PubChem CID 169438174) has the molecular formula C7H4Cl2O2 and a molecular weight of 195.02 g/mol. Its IUPAC name is 2,3-dichloro-4,5,6-trideuterio(13C)benzoic acid.

Molecular Properties

Compound Name2,3-dichloro-4,5,6-trideuterio(13C)benzoic acid
PubChem CID169438174
Molecular FormulaC7H4Cl2O2
Molecular Weight195.02 g/mol
Exact Mass193.98
IUPAC Name2,3-dichloro-4,5,6-trideuterio(13C)benzoic acid
SMILES[2H]c1c([2H])c(Cl)c(Cl)c([13C](=O)O)c1[2H]
InChIInChI=1S/C7H4Cl2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)/i1D,2D,3D,7+1
InChIKeyQAOJBHRZQQDFHA-PAKQKFEYSA-N
XLogP2.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.02
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-amino-4,5,6-trideuteriophthalic acid
CID 90276708
2-amino-3,4,5,6-tetradeuteriobenzoic acid;hydrochloride
CID 76973651
2-carbamoyl-3,4,5,6-tetradeuteriobenzoic acid
CID 76974611
2,3-dichloro-5-fluorobenzoic acid
CID 19013031
3-chloro-2,4,5,6-tetradeuteriobenzoic acid
CID 131708644
1,5-dichloro-2,3,4-trideuterio-6-(2,4,6-trichlorophenyl)benzene
CID 131869239
2,3-dichloro-5-formylbenzoic acid
CID 171006374
2,3,5-trichloro-4-hydroxybenzoic acid
CID 23600077
sodium;hydride;2,3,4-trichlorobenzoic acid
CID 174433618
2-chlorobenzene-1,3,5-tricarboxylic acid
CID 70547954
4-chloro-1H-pyrrole-3-carboxylic acid
CID 82417743
2,4,5-trichloro-3-fluorobenzoic acid
CID 23173056

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-4,5,6-trideuterio(13C)benzoic acid?
The IUPAC name of 2,3-dichloro-4,5,6-trideuterio(13C)benzoic acid (CID 169438174) is 2,3-dichloro-4,5,6-trideuterio(13C)benzoic acid.
What is the SMILES notation for 2,3-dichloro-4,5,6-trideuterio(13C)benzoic acid?
The canonical SMILES for 2,3-dichloro-4,5,6-trideuterio(13C)benzoic acid is [2H]c1c([2H])c(Cl)c(Cl)c([13C](=O)O)c1[2H].
What is the InChIKey of 2,3-dichloro-4,5,6-trideuterio(13C)benzoic acid?
The InChIKey is QAOJBHRZQQDFHA-PAKQKFEYSA-N. The full InChI is InChI=1S/C7H4Cl2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)/i1D,2D,3D,7+1.
What are the key properties of 2,3-dichloro-4,5,6-trideuterio(13C)benzoic acid?
2,3-dichloro-4,5,6-trideuterio(13C)benzoic acid has a molecular weight of 195.02 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-4,5,6-trideuterio(13C)benzoic acid is sourced from PubChem (CID 169438174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).