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

C14H19NO3 — CID 62519831

IUPAC2-[1-(hydroxymethyl)cyclopentyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1C1(CO)CCCC1
InChIInChI=1S/C14H19NO3/c16-9-14(7-3-4-8-14)15-12(17)10-5-1-2-6-11(10)13(15)18/h1-2,10-11,16H,3-9H2
InChIKeyVRGIRXABHXFCHL-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.24
Rot. Bonds2

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

2-[1-(hydroxymethyl)cyclopentyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 62519831) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[1-(hydroxymethyl)cyclopentyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(hydroxymethyl)cyclopentyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID62519831
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-[1-(hydroxymethyl)cyclopentyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1C1(CO)CCCC1
InChIInChI=1S/C14H19NO3/c16-9-14(7-3-4-8-14)15-12(17)10-5-1-2-6-11(10)13(15)18/h1-2,10-11,16H,3-9H2
InChIKeyVRGIRXABHXFCHL-UHFFFAOYSA-N
XLogP1.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.24
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)cyclopentyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[1-(hydroxymethyl)cyclopentyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 62519831) is 2-[1-(hydroxymethyl)cyclopentyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[1-(hydroxymethyl)cyclopentyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[1-(hydroxymethyl)cyclopentyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1C1(CO)CCCC1.
What is the InChIKey of 2-[1-(hydroxymethyl)cyclopentyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is VRGIRXABHXFCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c16-9-14(7-3-4-8-14)15-12(17)10-5-1-2-6-11(10)13(15)18/h1-2,10-11,16H,3-9H2.
What are the key properties of 2-[1-(hydroxymethyl)cyclopentyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[1-(hydroxymethyl)cyclopentyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 249.31 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(hydroxymethyl)cyclopentyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 62519831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).