6-(2,3-dichlorophenyl)-3-oxocyclohexene-1-carboxylic acid

C13H10Cl2O3 — CID 134101613

IUPAC6-(2,3-dichlorophenyl)-3-oxocyclohexene-1-carboxylic acid
SMILESO=C1C=C(C(=O)O)C(c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C13H10Cl2O3/c14-11-3-1-2-9(12(11)15)8-5-4-7(16)6-10(8)13(17)18/h1-3,6,8H,4-5H2,(H,17,18)
InChIKeyRFIBAATXHPGZCP-UHFFFAOYSA-N
MW285.13 g/mol
LogP3.45
Rot. Bonds2

About 6-(2,3-dichlorophenyl)-3-oxocyclohexene-1-carboxylic acid

6-(2,3-dichlorophenyl)-3-oxocyclohexene-1-carboxylic acid (PubChem CID 134101613) has the molecular formula C13H10Cl2O3 and a molecular weight of 285.13 g/mol. Its IUPAC name is 6-(2,3-dichlorophenyl)-3-oxocyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name6-(2,3-dichlorophenyl)-3-oxocyclohexene-1-carboxylic acid
PubChem CID134101613
Molecular FormulaC13H10Cl2O3
Molecular Weight285.13 g/mol
Exact Mass284.00
IUPAC Name6-(2,3-dichlorophenyl)-3-oxocyclohexene-1-carboxylic acid
SMILESO=C1C=C(C(=O)O)C(c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C13H10Cl2O3/c14-11-3-1-2-9(12(11)15)8-5-4-7(16)6-10(8)13(17)18/h1-3,6,8H,4-5H2,(H,17,18)
InChIKeyRFIBAATXHPGZCP-UHFFFAOYSA-N
XLogP3.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.13
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,3-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid
CID 53426134
1-[4-[(1S,2R)-2-(2,3-dichlorophenyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 95620484
3-(2,3-dichlorophenyl)-2,3-dihydroinden-1-one
CID 59581979
(2S)-2-(2-chlorophenyl)cyclobutan-1-one
CID 95240660
3-(2,3-dichlorophenyl)cyclohexan-1-one
CID 64520336
methyl (1S,6R)-6-(2,3-dichlorophenyl)-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 172990472
1-[4-(2,3-dichloroanilino)piperidin-1-yl]ethanone
CID 43772128
(2S)-2-amino-4-[4-(2,3-dichlorophenyl)piperidin-1-yl]-4-oxobutanoic acid
CID 166299230
1-[2-(2,3-dichlorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 119356326
2-chloro-6-cyclopentylbenzoic acid
CID 90041585
cycloheptyl (4R)-4-(2,3-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1038383
methyl 2-(2,3-dichlorophenyl)cyclohexane-1-carboxylate
CID 82250036

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dichlorophenyl)-3-oxocyclohexene-1-carboxylic acid?
The IUPAC name of 6-(2,3-dichlorophenyl)-3-oxocyclohexene-1-carboxylic acid (CID 134101613) is 6-(2,3-dichlorophenyl)-3-oxocyclohexene-1-carboxylic acid.
What is the SMILES notation for 6-(2,3-dichlorophenyl)-3-oxocyclohexene-1-carboxylic acid?
The canonical SMILES for 6-(2,3-dichlorophenyl)-3-oxocyclohexene-1-carboxylic acid is O=C1C=C(C(=O)O)C(c2cccc(Cl)c2Cl)CC1.
What is the InChIKey of 6-(2,3-dichlorophenyl)-3-oxocyclohexene-1-carboxylic acid?
The InChIKey is RFIBAATXHPGZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2O3/c14-11-3-1-2-9(12(11)15)8-5-4-7(16)6-10(8)13(17)18/h1-3,6,8H,4-5H2,(H,17,18).
What are the key properties of 6-(2,3-dichlorophenyl)-3-oxocyclohexene-1-carboxylic acid?
6-(2,3-dichlorophenyl)-3-oxocyclohexene-1-carboxylic acid has a molecular weight of 285.13 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dichlorophenyl)-3-oxocyclohexene-1-carboxylic acid is sourced from PubChem (CID 134101613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).