2-(hydroxymethyl)-4-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione

C10H13NO3 — CID 163768279

IUPAC2-(hydroxymethyl)-4-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESCC1CCCC2=C1C(=O)N(CO)C2=O
InChIInChI=1S/C10H13NO3/c1-6-3-2-4-7-8(6)10(14)11(5-12)9(7)13/h6,12H,2-5H2,1H3
InChIKeyMEFXDQXGPFFJSZ-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.42
Rot. Bonds1

About 2-(hydroxymethyl)-4-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione

2-(hydroxymethyl)-4-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione (PubChem CID 163768279) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione
PubChem CID163768279
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name2-(hydroxymethyl)-4-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESCC1CCCC2=C1C(=O)N(CO)C2=O
InChIInChI=1S/C10H13NO3/c1-6-3-2-4-7-8(6)10(14)11(5-12)9(7)13/h6,12H,2-5H2,1H3
InChIKeyMEFXDQXGPFFJSZ-UHFFFAOYSA-N
XLogP0.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(hydroxymethyl)-4-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(hydroxymethyl)-4-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione (CID 163768279) is 2-(hydroxymethyl)-4-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(hydroxymethyl)-4-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(hydroxymethyl)-4-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione is CC1CCCC2=C1C(=O)N(CO)C2=O.
What is the InChIKey of 2-(hydroxymethyl)-4-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione?
The InChIKey is MEFXDQXGPFFJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-6-3-2-4-7-8(6)10(14)11(5-12)9(7)13/h6,12H,2-5H2,1H3.
What are the key properties of 2-(hydroxymethyl)-4-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione?
2-(hydroxymethyl)-4-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione has a molecular weight of 195.22 g/mol, XLogP of 0.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-methyl-4,5,6,7-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 163768279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).