5,6-dichloro-4,5,6-trideuteriocyclohexa-1,3-diene-1-carboxylic acid

C7H6Cl2O2 — CID 131701176

IUPAC5,6-dichloro-4,5,6-trideuteriocyclohexa-1,3-diene-1-carboxylic acid
SMILES[2H]C1=CC=C(C(=O)O)C([2H])(Cl)C1([2H])Cl
InChIInChI=1S/C7H6Cl2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6H,(H,10,11)/i3D,5D,6D
InChIKeyHYNXYFMTLDQRQV-LPZFHNFMSA-N
MW196.05 g/mol
LogP1.78
Rot. Bonds1

About 5,6-dichloro-4,5,6-trideuteriocyclohexa-1,3-diene-1-carboxylic acid

5,6-dichloro-4,5,6-trideuteriocyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 131701176) has the molecular formula C7H6Cl2O2 and a molecular weight of 196.05 g/mol. Its IUPAC name is 5,6-dichloro-4,5,6-trideuteriocyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name5,6-dichloro-4,5,6-trideuteriocyclohexa-1,3-diene-1-carboxylic acid
PubChem CID131701176
Molecular FormulaC7H6Cl2O2
Molecular Weight196.05 g/mol
Exact Mass194.99
IUPAC Name5,6-dichloro-4,5,6-trideuteriocyclohexa-1,3-diene-1-carboxylic acid
SMILES[2H]C1=CC=C(C(=O)O)C([2H])(Cl)C1([2H])Cl
InChIInChI=1S/C7H6Cl2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6H,(H,10,11)/i3D,5D,6D
InChIKeyHYNXYFMTLDQRQV-LPZFHNFMSA-N
XLogP1.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.05
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-(chloromethylidene)-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid
CID 154104018
1-hydroxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174332346
5,5,6-triaminocyclohexa-1,3-diene-1-carboxylic acid
CID 141270377
1-azabicyclo[4.1.0]hepta-2,4-diene-5-carboxylic acid
CID 89231235
4-chloro-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid
CID 53427142
2-methylcyclohexa-3,5-diene-1,1,3-tricarboxylic acid
CID 151386105
(2R)-3-amino-2-hydroxy-2,3-dihydrooxepine-4-carboxylic acid
CID 146680848
2-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 158246523
2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylic acid
CID 67086722
6-aminooxy-5-sulfonylcyclohexa-1,3-diene-1-carboxylic acid
CID 87845043
2-(2-methoxyethylamino)-1,2-dihydropyridine-3-carboxylic acid
CID 86340417
1-deuteriocyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 176902272

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-4,5,6-trideuteriocyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 5,6-dichloro-4,5,6-trideuteriocyclohexa-1,3-diene-1-carboxylic acid (CID 131701176) is 5,6-dichloro-4,5,6-trideuteriocyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 5,6-dichloro-4,5,6-trideuteriocyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 5,6-dichloro-4,5,6-trideuteriocyclohexa-1,3-diene-1-carboxylic acid is [2H]C1=CC=C(C(=O)O)C([2H])(Cl)C1([2H])Cl.
What is the InChIKey of 5,6-dichloro-4,5,6-trideuteriocyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is HYNXYFMTLDQRQV-LPZFHNFMSA-N. The full InChI is InChI=1S/C7H6Cl2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6H,(H,10,11)/i3D,5D,6D.
What are the key properties of 5,6-dichloro-4,5,6-trideuteriocyclohexa-1,3-diene-1-carboxylic acid?
5,6-dichloro-4,5,6-trideuteriocyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 196.05 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-4,5,6-trideuteriocyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 131701176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).