3-chloro-2,4,5,6-tetradeuteriobenzoic acid

C7H5ClO2 — CID 131708644

IUPAC3-chloro-2,4,5,6-tetradeuteriobenzoic acid
SMILES[2H]c1c([2H])c(Cl)c([2H])c(C(=O)O)c1[2H]
InChIInChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)/i1D,2D,3D,4D
InChIKeyLULAYUGMBFYYEX-RHQRLBAQSA-N
MW160.59 g/mol
LogP2.04
Rot. Bonds1

About 3-chloro-2,4,5,6-tetradeuteriobenzoic acid

3-chloro-2,4,5,6-tetradeuteriobenzoic acid (PubChem CID 131708644) has the molecular formula C7H5ClO2 and a molecular weight of 160.59 g/mol. Its IUPAC name is 3-chloro-2,4,5,6-tetradeuteriobenzoic acid.

Molecular Properties

Compound Name3-chloro-2,4,5,6-tetradeuteriobenzoic acid
PubChem CID131708644
Molecular FormulaC7H5ClO2
Molecular Weight160.59 g/mol
Exact Mass160.02
IUPAC Name3-chloro-2,4,5,6-tetradeuteriobenzoic acid
SMILES[2H]c1c([2H])c(Cl)c([2H])c(C(=O)O)c1[2H]
InChIInChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)/i1D,2D,3D,4D
InChIKeyLULAYUGMBFYYEX-RHQRLBAQSA-N
XLogP2.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.59
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(3-amino-5-chloro-2-hydroxyphenyl)-2,4,5,6-tetradeuteriobenzoic acid
CID 171379336
2,3,4,5-tetradeuteriobenzoic acid
CID 87130474
2,3-dichloro-4,5,6-trideuterio(13C)benzoic acid
CID 169438174
4-chloro(13C)benzoic acid
CID 66995527
3,5-dichlorobenzoic acid;hydrochloride
CID 70357109
4,5,7-trideuterio-2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 163322417
cesium;4-chlorobenzoic acid;fluoride
CID 175696882
4-chlorobenzoic acid;molecular hydrogen
CID 175545154
4-chlorobenzoic acid;fluoromethane
CID 174932068
4-amino-2,6-dideuteriobenzoic acid
CID 50924373
2,3,4,6-tetradeuterio-5-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 121320596
5-(3-carboxy-5-chlorophenyl)benzene-1,3-dicarboxylic acid
CID 53228361

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,4,5,6-tetradeuteriobenzoic acid?
The IUPAC name of 3-chloro-2,4,5,6-tetradeuteriobenzoic acid (CID 131708644) is 3-chloro-2,4,5,6-tetradeuteriobenzoic acid.
What is the SMILES notation for 3-chloro-2,4,5,6-tetradeuteriobenzoic acid?
The canonical SMILES for 3-chloro-2,4,5,6-tetradeuteriobenzoic acid is [2H]c1c([2H])c(Cl)c([2H])c(C(=O)O)c1[2H].
What is the InChIKey of 3-chloro-2,4,5,6-tetradeuteriobenzoic acid?
The InChIKey is LULAYUGMBFYYEX-RHQRLBAQSA-N. The full InChI is InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)/i1D,2D,3D,4D.
What are the key properties of 3-chloro-2,4,5,6-tetradeuteriobenzoic acid?
3-chloro-2,4,5,6-tetradeuteriobenzoic acid has a molecular weight of 160.59 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,4,5,6-tetradeuteriobenzoic acid is sourced from PubChem (CID 131708644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).