2,3,4,5-tetradeuteriobenzoic acid

C7H6O2 — CID 87130474

IUPAC2,3,4,5-tetradeuteriobenzoic acid
SMILES[2H]c1cc(C(=O)O)c([2H])c([2H])c1[2H]
InChIInChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/i1D,2D,3D,4D
InChIKeyWPYMKLBDIGXBTP-RHQRLBAQSA-N
MW126.15 g/mol
LogP1.38
Rot. Bonds1

About 2,3,4,5-tetradeuteriobenzoic acid

2,3,4,5-tetradeuteriobenzoic acid (PubChem CID 87130474) has the molecular formula C7H6O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is 2,3,4,5-tetradeuteriobenzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetradeuteriobenzoic acid
PubChem CID87130474
Molecular FormulaC7H6O2
Molecular Weight126.15 g/mol
Exact Mass126.06
IUPAC Name2,3,4,5-tetradeuteriobenzoic acid
SMILES[2H]c1cc(C(=O)O)c([2H])c([2H])c1[2H]
InChIInChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/i1D,2D,3D,4D
InChIKeyWPYMKLBDIGXBTP-RHQRLBAQSA-N
XLogP1.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-chloro-2,4,5,6-tetradeuteriobenzoic acid
CID 131708644
(2S,3S)-2,3-bis(2,3,4,5,6-pentadeuteriophenyl)butanedioic acid
CID 171381899
4-amino-2,6-dideuteriobenzoic acid
CID 50924373
terephthalic acid
CID 160582437
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
terephthalic acid;dihydrofluoride
CID 70485309
sodium;4-hydroxybenzoic acid;nitrite
CID 139461106
4-amino-3-deuteriobenzoic acid
CID 175767328
4-hydroxy(11C)benzoic acid
CID 11275035
oxophosphane;terephthalic acid
CID 175391404
potassium;terephthalic acid;hydroxide
CID 157415014

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetradeuteriobenzoic acid?
The IUPAC name of 2,3,4,5-tetradeuteriobenzoic acid (CID 87130474) is 2,3,4,5-tetradeuteriobenzoic acid.
What is the SMILES notation for 2,3,4,5-tetradeuteriobenzoic acid?
The canonical SMILES for 2,3,4,5-tetradeuteriobenzoic acid is [2H]c1cc(C(=O)O)c([2H])c([2H])c1[2H].
What is the InChIKey of 2,3,4,5-tetradeuteriobenzoic acid?
The InChIKey is WPYMKLBDIGXBTP-RHQRLBAQSA-N. The full InChI is InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/i1D,2D,3D,4D.
What are the key properties of 2,3,4,5-tetradeuteriobenzoic acid?
2,3,4,5-tetradeuteriobenzoic acid has a molecular weight of 126.15 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetradeuteriobenzoic acid is sourced from PubChem (CID 87130474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).