4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid

C15H13Cl2NO4 — CID 3719081

IUPAC4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)CC1
InChIInChI=1S/C15H13Cl2NO4/c16-11-5-9-10(6-12(11)17)14(20)18(13(9)19)8-3-1-7(2-4-8)15(21)22/h5-8H,1-4H2,(H,21,22)
InChIKeyKWXASNQKPVUGES-UHFFFAOYSA-N
MW342.18 g/mol
LogP3.23
Rot. Bonds2

About 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid

4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid (PubChem CID 3719081) has the molecular formula C15H13Cl2NO4 and a molecular weight of 342.18 g/mol. Its IUPAC name is 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid
PubChem CID3719081
Molecular FormulaC15H13Cl2NO4
Molecular Weight342.18 g/mol
Exact Mass341.02
IUPAC Name4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)CC1
InChIInChI=1S/C15H13Cl2NO4/c16-11-5-9-10(6-12(11)17)14(20)18(13(9)19)8-3-1-7(2-4-8)15(21)22/h5-8H,1-4H2,(H,21,22)
InChIKeyKWXASNQKPVUGES-UHFFFAOYSA-N
XLogP3.23
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4,5,6,7-tetrachloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)cyclohexanecarboxylic acid
CID 1321147
2-(5,6-dichloro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetic acid
CID 712314
2-(5,6-Dichloro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
CID 2925306
2-(5,6-dichloro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid
CID 3355361
3-(5,6-dichloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 712315
3-(4-Chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propanoic acid
CID 45153574
methyl 2-(5,6-dichloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-methylpentanoate
CID 2901039
2-(5,6-dichloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)pentanedioic acid
CID 2900250
(2r)-2-(5,6-Dichloro-1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)-3-Phenylpropanoic Acid
CID 1330962
2-(5,6-dichloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-methylpentanoic acid
CID 2901491
2-(5,6-dichloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)hexanoic acid
CID 4281515
3-(4-chlorophenyl)-4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanoic acid
CID 13100844

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid (CID 3719081) is 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid is O=C(O)C1CCC(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)CC1.
What is the InChIKey of 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid?
The InChIKey is KWXASNQKPVUGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO4/c16-11-5-9-10(6-12(11)17)14(20)18(13(9)19)8-3-1-7(2-4-8)15(21)22/h5-8H,1-4H2,(H,21,22).
What are the key properties of 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid?
4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid has a molecular weight of 342.18 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 3719081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).