5-bromo-2-[1-(hydroxymethyl)cyclohexyl]isoindole-1,3-dione

C15H16BrNO3 — CID 62520368

IUPAC5-bromo-2-[1-(hydroxymethyl)cyclohexyl]isoindole-1,3-dione
SMILESO=C1c2ccc(Br)cc2C(=O)N1C1(CO)CCCCC1
InChIInChI=1S/C15H16BrNO3/c16-10-4-5-11-12(8-10)14(20)17(13(11)19)15(9-18)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7,9H2
InChIKeyNYZXIQUWJMFXCZ-UHFFFAOYSA-N
MW338.20 g/mol
LogP2.74
Rot. Bonds2

About 5-bromo-2-[1-(hydroxymethyl)cyclohexyl]isoindole-1,3-dione

5-bromo-2-[1-(hydroxymethyl)cyclohexyl]isoindole-1,3-dione (PubChem CID 62520368) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is 5-bromo-2-[1-(hydroxymethyl)cyclohexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-[1-(hydroxymethyl)cyclohexyl]isoindole-1,3-dione
PubChem CID62520368
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Name5-bromo-2-[1-(hydroxymethyl)cyclohexyl]isoindole-1,3-dione
SMILESO=C1c2ccc(Br)cc2C(=O)N1C1(CO)CCCCC1
InChIInChI=1S/C15H16BrNO3/c16-10-4-5-11-12(8-10)14(20)17(13(11)19)15(9-18)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7,9H2
InChIKeyNYZXIQUWJMFXCZ-UHFFFAOYSA-N
XLogP2.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-2-[1-(hydroxymethyl)cyclohexyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[1-(hydroxymethyl)cyclohexyl]isoindole-1,3-dione?
The IUPAC name of 5-bromo-2-[1-(hydroxymethyl)cyclohexyl]isoindole-1,3-dione (CID 62520368) is 5-bromo-2-[1-(hydroxymethyl)cyclohexyl]isoindole-1,3-dione.
What is the SMILES notation for 5-bromo-2-[1-(hydroxymethyl)cyclohexyl]isoindole-1,3-dione?
The canonical SMILES for 5-bromo-2-[1-(hydroxymethyl)cyclohexyl]isoindole-1,3-dione is O=C1c2ccc(Br)cc2C(=O)N1C1(CO)CCCCC1.
What is the InChIKey of 5-bromo-2-[1-(hydroxymethyl)cyclohexyl]isoindole-1,3-dione?
The InChIKey is NYZXIQUWJMFXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3/c16-10-4-5-11-12(8-10)14(20)17(13(11)19)15(9-18)6-2-1-3-7-15/h4-5,8,18H,1-3,6-7,9H2.
What are the key properties of 5-bromo-2-[1-(hydroxymethyl)cyclohexyl]isoindole-1,3-dione?
5-bromo-2-[1-(hydroxymethyl)cyclohexyl]isoindole-1,3-dione has a molecular weight of 338.20 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[1-(hydroxymethyl)cyclohexyl]isoindole-1,3-dione is sourced from PubChem (CID 62520368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).