2-cyclohexyl-3-oxo-1H-isoindole-4-carboxylic acid

C15H17NO3 — CID 783733

IUPAC2-cyclohexyl-3-oxo-1H-isoindole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1C(=O)N(C1CCCCC1)C2
InChIInChI=1S/C15H17NO3/c17-14-13-10(5-4-8-12(13)15(18)19)9-16(14)11-6-2-1-3-7-11/h4-5,8,11H,1-3,6-7,9H2,(H,18,19)
InChIKeyXYKKADDSCIPBOO-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.67
Rot. Bonds2

About 2-cyclohexyl-3-oxo-1H-isoindole-4-carboxylic acid

2-cyclohexyl-3-oxo-1H-isoindole-4-carboxylic acid (PubChem CID 783733) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-cyclohexyl-3-oxo-1H-isoindole-4-carboxylic acid.

Molecular Properties

Compound Name2-cyclohexyl-3-oxo-1H-isoindole-4-carboxylic acid
PubChem CID783733
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name2-cyclohexyl-3-oxo-1H-isoindole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1C(=O)N(C1CCCCC1)C2
InChIInChI=1S/C15H17NO3/c17-14-13-10(5-4-8-12(13)15(18)19)9-16(14)11-6-2-1-3-7-11/h4-5,8,11H,1-3,6-7,9H2,(H,18,19)
InChIKeyXYKKADDSCIPBOO-UHFFFAOYSA-N
XLogP2.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3-oxo-1H-isoindole-4-carboxylic acid?
The IUPAC name of 2-cyclohexyl-3-oxo-1H-isoindole-4-carboxylic acid (CID 783733) is 2-cyclohexyl-3-oxo-1H-isoindole-4-carboxylic acid.
What is the SMILES notation for 2-cyclohexyl-3-oxo-1H-isoindole-4-carboxylic acid?
The canonical SMILES for 2-cyclohexyl-3-oxo-1H-isoindole-4-carboxylic acid is O=C(O)c1cccc2c1C(=O)N(C1CCCCC1)C2.
What is the InChIKey of 2-cyclohexyl-3-oxo-1H-isoindole-4-carboxylic acid?
The InChIKey is XYKKADDSCIPBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c17-14-13-10(5-4-8-12(13)15(18)19)9-16(14)11-6-2-1-3-7-11/h4-5,8,11H,1-3,6-7,9H2,(H,18,19).
What are the key properties of 2-cyclohexyl-3-oxo-1H-isoindole-4-carboxylic acid?
2-cyclohexyl-3-oxo-1H-isoindole-4-carboxylic acid has a molecular weight of 259.30 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-oxo-1H-isoindole-4-carboxylic acid is sourced from PubChem (CID 783733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).