3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)cyclohexane-1-carboxylic acid

C15H19NO4 — CID 167333131

IUPAC3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(N2C(=O)C3=C(CCCC3)C2=O)C1
InChIInChI=1S/C15H19NO4/c17-13-11-6-1-2-7-12(11)14(18)16(13)10-5-3-4-9(8-10)15(19)20/h9-10H,1-8H2,(H,19,20)
InChIKeyOWXFJSKGVQDEPS-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.87
Rot. Bonds2

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

3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)cyclohexane-1-carboxylic acid (PubChem CID 167333131) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)cyclohexane-1-carboxylic acid
PubChem CID167333131
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(N2C(=O)C3=C(CCCC3)C2=O)C1
InChIInChI=1S/C15H19NO4/c17-13-11-6-1-2-7-12(11)14(18)16(13)10-5-3-4-9(8-10)15(19)20/h9-10H,1-8H2,(H,19,20)
InChIKeyOWXFJSKGVQDEPS-UHFFFAOYSA-N
XLogP1.87
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)cyclohexane-1-carboxylic acid (CID 167333131) is 3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(N2C(=O)C3=C(CCCC3)C2=O)C1.
What is the InChIKey of 3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)cyclohexane-1-carboxylic acid?
The InChIKey is OWXFJSKGVQDEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c17-13-11-6-1-2-7-12(11)14(18)16(13)10-5-3-4-9(8-10)15(19)20/h9-10H,1-8H2,(H,19,20).
What are the key properties of 3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)cyclohexane-1-carboxylic acid?
3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)cyclohexane-1-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 167333131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).