(3aR,4S,7R,7aS)-7a-methyl-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione

C9H11NO3 — CID 134145210

IUPAC(3aR,4S,7R,7aS)-7a-methyl-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESC[C@]12C(=O)NC(=O)[C@H]1[C@@H]1CC[C@H]2O1
InChIInChI=1S/C9H11NO3/c1-9-5-3-2-4(13-5)6(9)7(11)10-8(9)12/h4-6H,2-3H2,1H3,(H,10,11,12)/t4-,5+,6+,9+/m0/s1
InChIKeyMFTAIYCOICTLKW-BKIHBWCSSA-N
MW181.19 g/mol
LogP-0.17
Rot. Bonds

About (3aR,4S,7R,7aS)-7a-methyl-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione

(3aR,4S,7R,7aS)-7a-methyl-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 134145210) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is (3aR,4S,7R,7aS)-7a-methyl-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7R,7aS)-7a-methyl-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID134145210
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name(3aR,4S,7R,7aS)-7a-methyl-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESC[C@]12C(=O)NC(=O)[C@H]1[C@@H]1CC[C@H]2O1
InChIInChI=1S/C9H11NO3/c1-9-5-3-2-4(13-5)6(9)7(11)10-8(9)12/h4-6H,2-3H2,1H3,(H,10,11,12)/t4-,5+,6+,9+/m0/s1
InChIKeyMFTAIYCOICTLKW-BKIHBWCSSA-N
XLogP-0.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.17
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 (3aR,4S,7R,7aS)-7a-methyl-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7R,7aS)-7a-methyl-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 134145210) is (3aR,4S,7R,7aS)-7a-methyl-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7R,7aS)-7a-methyl-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7R,7aS)-7a-methyl-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione is C[C@]12C(=O)NC(=O)[C@H]1[C@@H]1CC[C@H]2O1.
What is the InChIKey of (3aR,4S,7R,7aS)-7a-methyl-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is MFTAIYCOICTLKW-BKIHBWCSSA-N. The full InChI is InChI=1S/C9H11NO3/c1-9-5-3-2-4(13-5)6(9)7(11)10-8(9)12/h4-6H,2-3H2,1H3,(H,10,11,12)/t4-,5+,6+,9+/m0/s1.
What are the key properties of (3aR,4S,7R,7aS)-7a-methyl-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione?
(3aR,4S,7R,7aS)-7a-methyl-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 181.19 g/mol, XLogP of -0.17, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7R,7aS)-7a-methyl-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 134145210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).