7a-methyl-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione

C9H13NO2 — CID 19367541

IUPAC7a-methyl-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione
SMILESCC12CCCCC1C(=O)NC2=O
InChIInChI=1S/C9H13NO2/c1-9-5-3-2-4-6(9)7(11)10-8(9)12/h6H,2-5H2,1H3,(H,10,11,12)
InChIKeyBHUGYRQZIWDOHG-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.84
Rot. Bonds

About 7a-methyl-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione

7a-methyl-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione (PubChem CID 19367541) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 7a-methyl-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name7a-methyl-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione
PubChem CID19367541
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name7a-methyl-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione
SMILESCC12CCCCC1C(=O)NC2=O
InChIInChI=1S/C9H13NO2/c1-9-5-3-2-4-6(9)7(11)10-8(9)12/h6H,2-5H2,1H3,(H,10,11,12)
InChIKeyBHUGYRQZIWDOHG-UHFFFAOYSA-N
XLogP0.84
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7a-methyl-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione with MolForge

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Related Compounds

cis-Hexahydrophthalimide
CID 6992236
2-Azaspiro[4.5]decane-1,3-dione
CID 279581
1H-Isoindole-1,3(2H)-dione, hexahydro-
CID 73559
4-Azatricyclo(5.2.2.0,2,6)undecane-3,5-dione
CID 15581986
8-Methyl-2-azaspiro(4.5)decane-1,3-dione
CID 43155384
CIS-4-azatricyclo(5.2.2.0^(2,6))undecane-3,5-dione
CID 15581987
1H-Isoindole-1,3(2H)-dione, hexahydro-, trans-
CID 643366
3-Cyclohexylsuccinimide
CID 12931268
Octahydroisoindoletrione
CID 82413940
N-iodohexahydrophthalimide
CID 132049946
5-Methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 4370349
6-Methyl-2-azaspiro[4.5]decane-1,3-dione
CID 12481018

Frequently Asked Questions

What is the IUPAC name of 7a-methyl-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione?
The IUPAC name of 7a-methyl-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione (CID 19367541) is 7a-methyl-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione.
What is the SMILES notation for 7a-methyl-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione?
The canonical SMILES for 7a-methyl-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione is CC12CCCCC1C(=O)NC2=O.
What is the InChIKey of 7a-methyl-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione?
The InChIKey is BHUGYRQZIWDOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-9-5-3-2-4-6(9)7(11)10-8(9)12/h6H,2-5H2,1H3,(H,10,11,12).
What are the key properties of 7a-methyl-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione?
7a-methyl-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione has a molecular weight of 167.21 g/mol, XLogP of 0.84, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methyl-4,5,6,7-tetrahydro-3aH-isoindole-1,3-dione is sourced from PubChem (CID 19367541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).