2-[1-(hydroxymethyl)cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C15H21NO3 — CID 62519842

IUPAC2-[1-(hydroxymethyl)cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1C1(CO)CCCCC1
InChIInChI=1S/C15H21NO3/c17-10-15(8-4-1-5-9-15)16-13(18)11-6-2-3-7-12(11)14(16)19/h2-3,11-12,17H,1,4-10H2
InChIKeyJMVBHCYYRAJVKO-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.63
Rot. Bonds2

About 2-[1-(hydroxymethyl)cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[1-(hydroxymethyl)cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 62519842) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[1-(hydroxymethyl)cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(hydroxymethyl)cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID62519842
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-[1-(hydroxymethyl)cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1C1(CO)CCCCC1
InChIInChI=1S/C15H21NO3/c17-10-15(8-4-1-5-9-15)16-13(18)11-6-2-3-7-12(11)14(16)19/h2-3,11-12,17H,1,4-10H2
InChIKeyJMVBHCYYRAJVKO-UHFFFAOYSA-N
XLogP1.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(hydroxymethyl)cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[1-(hydroxymethyl)cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 62519842) is 2-[1-(hydroxymethyl)cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[1-(hydroxymethyl)cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[1-(hydroxymethyl)cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1C1(CO)CCCCC1.
What is the InChIKey of 2-[1-(hydroxymethyl)cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is JMVBHCYYRAJVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c17-10-15(8-4-1-5-9-15)16-13(18)11-6-2-3-7-12(11)14(16)19/h2-3,11-12,17H,1,4-10H2.
What are the key properties of 2-[1-(hydroxymethyl)cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[1-(hydroxymethyl)cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 263.34 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(hydroxymethyl)cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 62519842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).