(3aR,7aS)-3a,4,7,7a-tetrahydroisoindole-1,3-dione;2,3,3a,4,7,7a-hexahydro-1H-isoindole;methane

C17H26N2O2 — CID 157126140

IUPAC(3aR,7aS)-3a,4,7,7a-tetrahydroisoindole-1,3-dione;2,3,3a,4,7,7a-hexahydro-1H-isoindole;methane
SMILESC.C1=CCC2CNCC2C1.O=C1NC(=O)[C@@H]2CC=CC[C@H]12
InChIInChI=1S/C8H9NO2.C8H13N.CH4/c10-7-5-3-1-2-4-6(5)8(11)9-7;1-2-4-8-6-9-5-7(8)3-1;/h1-2,5-6H,3-4H2,(H,9,10,11);1-2,7-9H,3-6H2;1H4/t5-,6+;;
InChIKeyAINIICVUSLJYMV-RUTFAPCESA-N
MW290.41 g/mol
LogP2.03
Rot. Bonds

About (3aR,7aS)-3a,4,7,7a-tetrahydroisoindole-1,3-dione;2,3,3a,4,7,7a-hexahydro-1H-isoindole;methane

(3aR,7aS)-3a,4,7,7a-tetrahydroisoindole-1,3-dione;2,3,3a,4,7,7a-hexahydro-1H-isoindole;methane (PubChem CID 157126140) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is (3aR,7aS)-3a,4,7,7a-tetrahydroisoindole-1,3-dione;2,3,3a,4,7,7a-hexahydro-1H-isoindole;methane.

Molecular Properties

Compound Name(3aR,7aS)-3a,4,7,7a-tetrahydroisoindole-1,3-dione;2,3,3a,4,7,7a-hexahydro-1H-isoindole;methane
PubChem CID157126140
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name(3aR,7aS)-3a,4,7,7a-tetrahydroisoindole-1,3-dione;2,3,3a,4,7,7a-hexahydro-1H-isoindole;methane
SMILESC.C1=CCC2CNCC2C1.O=C1NC(=O)[C@@H]2CC=CC[C@H]12
InChIInChI=1S/C8H9NO2.C8H13N.CH4/c10-7-5-3-1-2-4-6(5)8(11)9-7;1-2-4-8-6-9-5-7(8)3-1;/h1-2,5-6H,3-4H2,(H,9,10,11);1-2,7-9H,3-6H2;1H4/t5-,6+;;
InChIKeyAINIICVUSLJYMV-RUTFAPCESA-N
XLogP2.03
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-3a,4,7,7a-tetrahydroisoindole-1,3-dione;2,3,3a,4,7,7a-hexahydro-1H-isoindole;methane?
The IUPAC name of (3aR,7aS)-3a,4,7,7a-tetrahydroisoindole-1,3-dione;2,3,3a,4,7,7a-hexahydro-1H-isoindole;methane (CID 157126140) is (3aR,7aS)-3a,4,7,7a-tetrahydroisoindole-1,3-dione;2,3,3a,4,7,7a-hexahydro-1H-isoindole;methane.
What is the SMILES notation for (3aR,7aS)-3a,4,7,7a-tetrahydroisoindole-1,3-dione;2,3,3a,4,7,7a-hexahydro-1H-isoindole;methane?
The canonical SMILES for (3aR,7aS)-3a,4,7,7a-tetrahydroisoindole-1,3-dione;2,3,3a,4,7,7a-hexahydro-1H-isoindole;methane is C.C1=CCC2CNCC2C1.O=C1NC(=O)[C@@H]2CC=CC[C@H]12.
What is the InChIKey of (3aR,7aS)-3a,4,7,7a-tetrahydroisoindole-1,3-dione;2,3,3a,4,7,7a-hexahydro-1H-isoindole;methane?
The InChIKey is AINIICVUSLJYMV-RUTFAPCESA-N. The full InChI is InChI=1S/C8H9NO2.C8H13N.CH4/c10-7-5-3-1-2-4-6(5)8(11)9-7;1-2-4-8-6-9-5-7(8)3-1;/h1-2,5-6H,3-4H2,(H,9,10,11);1-2,7-9H,3-6H2;1H4/t5-,6+;;.
What are the key properties of (3aR,7aS)-3a,4,7,7a-tetrahydroisoindole-1,3-dione;2,3,3a,4,7,7a-hexahydro-1H-isoindole;methane?
(3aR,7aS)-3a,4,7,7a-tetrahydroisoindole-1,3-dione;2,3,3a,4,7,7a-hexahydro-1H-isoindole;methane has a molecular weight of 290.41 g/mol, XLogP of 2.03, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-3a,4,7,7a-tetrahydroisoindole-1,3-dione;2,3,3a,4,7,7a-hexahydro-1H-isoindole;methane is sourced from PubChem (CID 157126140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).