(3aS,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C9H13NO2 — CID 10374810

IUPAC(3aS,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCN1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C9H13NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h6-7H,2-5H2,1H3/t6-,7+
InChIKeyPGHYPCPNTBGZLQ-KNVOCYPGSA-N
MW167.21 g/mol
LogP0.79
Rot. Bonds

About (3aS,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aS,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 10374810) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (3aS,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID10374810
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(3aS,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCN1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C9H13NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h6-7H,2-5H2,1H3/t6-,7+
InChIKeyPGHYPCPNTBGZLQ-KNVOCYPGSA-N
XLogP0.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aS,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Related Compounds

cis-Hexahydrophthalimide
CID 6992236
1H-Isoindole-1,3(2H)-dione, hexahydro-
CID 73559
2-cyclohexanecarbonyl-octahydro-1H-isoindole
CID 108452142
(3aS,7aR)-2-methyl-5,6-bis(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 171394291
2-hydroxyhexahydro-1H-isoindole-1,3(2H)-dione
CID 224981
2-Prop-2-enyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 227723
1H-Isoindole-1,3(2H)-dione, hexahydro-2-hydroxy-, (3aR,7aS)-rel-
CID 1549694
2-Methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 12372447
1H-Isoindole-1,3(2H)-dione, hexahydro-, trans-
CID 643366
Methyloctahydroisoindole-1,3,6-trione
CID 3097715
N-(4-bromobutyl)cyclohexane-1,2-dicarboximide
CID 90477926
N-iodohexahydrophthalimide
CID 132049946

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 10374810) is (3aS,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CN1C(=O)[C@H]2CCCC[C@H]2C1=O.
What is the InChIKey of (3aS,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is PGHYPCPNTBGZLQ-KNVOCYPGSA-N. The full InChI is InChI=1S/C9H13NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h6-7H,2-5H2,1H3/t6-,7+.
What are the key properties of (3aS,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 167.21 g/mol, XLogP of 0.79, 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,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 10374810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).