(3aR,4S,7R,7aS)-7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-2-carboxamide

C10H12N2O4 — CID 134137770

IUPAC(3aR,4S,7R,7aS)-7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-2-carboxamide
SMILESC[C@]12C(=O)N(C(N)=O)C(=O)[C@H]1[C@@H]1CC[C@H]2O1
InChIInChI=1S/C10H12N2O4/c1-10-5-3-2-4(16-5)6(10)7(13)12(8(10)14)9(11)15/h4-6H,2-3H2,1H3,(H2,11,15)/t4-,5+,6+,10+/m0/s1
InChIKeySDWBPFRBFXQODA-AVAJSQPUSA-N
MW224.22 g/mol
LogP-0.38
Rot. Bonds

About (3aR,4S,7R,7aS)-7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-2-carboxamide

(3aR,4S,7R,7aS)-7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-2-carboxamide (PubChem CID 134137770) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is (3aR,4S,7R,7aS)-7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-2-carboxamide.

Molecular Properties

Compound Name(3aR,4S,7R,7aS)-7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-2-carboxamide
PubChem CID134137770
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name(3aR,4S,7R,7aS)-7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-2-carboxamide
SMILESC[C@]12C(=O)N(C(N)=O)C(=O)[C@H]1[C@@H]1CC[C@H]2O1
InChIInChI=1S/C10H12N2O4/c1-10-5-3-2-4(16-5)6(10)7(13)12(8(10)14)9(11)15/h4-6H,2-3H2,1H3,(H2,11,15)/t4-,5+,6+,10+/m0/s1
InChIKeySDWBPFRBFXQODA-AVAJSQPUSA-N
XLogP-0.38
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-1,3-dioxo-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-2-carboxamide?
The IUPAC name of (3aR,4S,7R,7aS)-7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-2-carboxamide (CID 134137770) is (3aR,4S,7R,7aS)-7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-2-carboxamide.
What is the SMILES notation for (3aR,4S,7R,7aS)-7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-2-carboxamide?
The canonical SMILES for (3aR,4S,7R,7aS)-7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-2-carboxamide is C[C@]12C(=O)N(C(N)=O)C(=O)[C@H]1[C@@H]1CC[C@H]2O1.
What is the InChIKey of (3aR,4S,7R,7aS)-7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-2-carboxamide?
The InChIKey is SDWBPFRBFXQODA-AVAJSQPUSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-10-5-3-2-4(16-5)6(10)7(13)12(8(10)14)9(11)15/h4-6H,2-3H2,1H3,(H2,11,15)/t4-,5+,6+,10+/m0/s1.
What are the key properties of (3aR,4S,7R,7aS)-7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-2-carboxamide?
(3aR,4S,7R,7aS)-7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-2-carboxamide has a molecular weight of 224.22 g/mol, XLogP of -0.38, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7R,7aS)-7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-4,7-epoxyisoindole-2-carboxamide is sourced from PubChem (CID 134137770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).