4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid

C15H11Cl4NO4 — CID 1321147

IUPAC4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)CC1
InChIInChI=1S/C15H11Cl4NO4/c16-9-7-8(10(17)12(19)11(9)18)14(22)20(13(7)21)6-3-1-5(2-4-6)15(23)24/h5-6H,1-4H2,(H,23,24)
InChIKeyIJWOSXHQKDKDNC-UHFFFAOYSA-N
MW411.07 g/mol
LogP4.54
Rot. Bonds2

About 4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid

4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid (PubChem CID 1321147) has the molecular formula C15H11Cl4NO4 and a molecular weight of 411.07 g/mol. Its IUPAC name is 4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid
PubChem CID1321147
Molecular FormulaC15H11Cl4NO4
Molecular Weight411.07 g/mol
Exact Mass408.94
IUPAC Name4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)CC1
InChIInChI=1S/C15H11Cl4NO4/c16-9-7-8(10(17)12(19)11(9)18)14(22)20(13(7)21)6-3-1-5(2-4-6)15(23)24/h5-6H,1-4H2,(H,23,24)
InChIKeyIJWOSXHQKDKDNC-UHFFFAOYSA-N
XLogP4.54
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.07
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid (CID 1321147) is 4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid is O=C(O)C1CCC(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)CC1.
What is the InChIKey of 4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid?
The InChIKey is IJWOSXHQKDKDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl4NO4/c16-9-7-8(10(17)12(19)11(9)18)14(22)20(13(7)21)6-3-1-5(2-4-6)15(23)24/h5-6H,1-4H2,(H,23,24).
What are the key properties of 4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid?
4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid has a molecular weight of 411.07 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 1321147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).