2-(2-hydroxycyclohexyl)-1,3-dioxoisoindole-5-carboxylic acid

C15H15NO5 — CID 62359996

IUPAC2-(2-hydroxycyclohexyl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(C1CCCCC1O)C2=O
InChIInChI=1S/C15H15NO5/c17-12-4-2-1-3-11(12)16-13(18)9-6-5-8(15(20)21)7-10(9)14(16)19/h5-7,11-12,17H,1-4H2,(H,20,21)
InChIKeyPVLKEBMCURBHAL-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.28
Rot. Bonds2

About 2-(2-hydroxycyclohexyl)-1,3-dioxoisoindole-5-carboxylic acid

2-(2-hydroxycyclohexyl)-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 62359996) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is 2-(2-hydroxycyclohexyl)-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-hydroxycyclohexyl)-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID62359996
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name2-(2-hydroxycyclohexyl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(C1CCCCC1O)C2=O
InChIInChI=1S/C15H15NO5/c17-12-4-2-1-3-11(12)16-13(18)9-6-5-8(15(20)21)7-10(9)14(16)19/h5-7,11-12,17H,1-4H2,(H,20,21)
InChIKeyPVLKEBMCURBHAL-UHFFFAOYSA-N
XLogP1.28
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxycyclohexyl)-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-(2-hydroxycyclohexyl)-1,3-dioxoisoindole-5-carboxylic acid (CID 62359996) is 2-(2-hydroxycyclohexyl)-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(2-hydroxycyclohexyl)-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-(2-hydroxycyclohexyl)-1,3-dioxoisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(C1CCCCC1O)C2=O.
What is the InChIKey of 2-(2-hydroxycyclohexyl)-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is PVLKEBMCURBHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c17-12-4-2-1-3-11(12)16-13(18)9-6-5-8(15(20)21)7-10(9)14(16)19/h5-7,11-12,17H,1-4H2,(H,20,21).
What are the key properties of 2-(2-hydroxycyclohexyl)-1,3-dioxoisoindole-5-carboxylic acid?
2-(2-hydroxycyclohexyl)-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxycyclohexyl)-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 62359996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).