7a-(hydroxymethyl)-4,5-dihydro-3aH-isoindole-1,3-dione

C9H11NO3 — CID 3029012

IUPAC7a-(hydroxymethyl)-4,5-dihydro-3aH-isoindole-1,3-dione
SMILESO=C1NC(=O)C2(CO)C=CCCC12
InChIInChI=1S/C9H11NO3/c11-5-9-4-2-1-3-6(9)7(12)10-8(9)13/h2,4,6,11H,1,3,5H2,(H,10,12,13)
InChIKeySTMFWUZTPOGBFV-UHFFFAOYSA-N
MW181.19 g/mol
LogP-0.41
Rot. Bonds1

About 7a-(hydroxymethyl)-4,5-dihydro-3aH-isoindole-1,3-dione

7a-(hydroxymethyl)-4,5-dihydro-3aH-isoindole-1,3-dione (PubChem CID 3029012) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 7a-(hydroxymethyl)-4,5-dihydro-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name7a-(hydroxymethyl)-4,5-dihydro-3aH-isoindole-1,3-dione
PubChem CID3029012
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name7a-(hydroxymethyl)-4,5-dihydro-3aH-isoindole-1,3-dione
SMILESO=C1NC(=O)C2(CO)C=CCCC12
InChIInChI=1S/C9H11NO3/c11-5-9-4-2-1-3-6(9)7(12)10-8(9)13/h2,4,6,11H,1,3,5H2,(H,10,12,13)
InChIKeySTMFWUZTPOGBFV-UHFFFAOYSA-N
XLogP-0.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
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 7a-(hydroxymethyl)-4,5-dihydro-3aH-isoindole-1,3-dione?
The IUPAC name of 7a-(hydroxymethyl)-4,5-dihydro-3aH-isoindole-1,3-dione (CID 3029012) is 7a-(hydroxymethyl)-4,5-dihydro-3aH-isoindole-1,3-dione.
What is the SMILES notation for 7a-(hydroxymethyl)-4,5-dihydro-3aH-isoindole-1,3-dione?
The canonical SMILES for 7a-(hydroxymethyl)-4,5-dihydro-3aH-isoindole-1,3-dione is O=C1NC(=O)C2(CO)C=CCCC12.
What is the InChIKey of 7a-(hydroxymethyl)-4,5-dihydro-3aH-isoindole-1,3-dione?
The InChIKey is STMFWUZTPOGBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c11-5-9-4-2-1-3-6(9)7(12)10-8(9)13/h2,4,6,11H,1,3,5H2,(H,10,12,13).
What are the key properties of 7a-(hydroxymethyl)-4,5-dihydro-3aH-isoindole-1,3-dione?
7a-(hydroxymethyl)-4,5-dihydro-3aH-isoindole-1,3-dione has a molecular weight of 181.19 g/mol, XLogP of -0.41, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-(hydroxymethyl)-4,5-dihydro-3aH-isoindole-1,3-dione is sourced from PubChem (CID 3029012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).