(3aS,7aR)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C9H11NO2 — CID 11030173

IUPAC(3aS,7aR)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C9H11NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h2-3,6-7H,4-5H2,1H3/t6-,7+
InChIKeyUAFTWHXBZBAYKV-KNVOCYPGSA-N
MW165.19 g/mol
LogP0.57
Rot. Bonds

About (3aS,7aR)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aR)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 11030173) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is (3aS,7aR)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID11030173
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name(3aS,7aR)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C9H11NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h2-3,6-7H,4-5H2,1H3/t6-,7+
InChIKeyUAFTWHXBZBAYKV-KNVOCYPGSA-N
XLogP0.57
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,6R)-7-methyl-7-azabicyclo[4.2.0]oct-3-en-8-one
CID 94036979
(3aR,7aR)-2-(2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98050631
2-tert-butylsulfanyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 154283995
2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 13184973
2-ethenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 14094558
5-methyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 14158887
2-pent-3-ynyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 104743765
2-(3-aminopropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 62269860
2-methyl-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-c]pyrrole-1,3-dione
CID 163714871
2-[2-(propan-2-ylamino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 62662883
(3aR,7aS)-2-(5-methoxypentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98350564
2-methyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione
CID 85416219

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 11030173) is (3aS,7aR)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CN1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of (3aS,7aR)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is UAFTWHXBZBAYKV-KNVOCYPGSA-N. The full InChI is InChI=1S/C9H11NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h2-3,6-7H,4-5H2,1H3/t6-,7+.
What are the key properties of (3aS,7aR)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aR)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 165.19 g/mol, XLogP of 0.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 11030173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).