(3aS,7aS)-2,3,3a,6,7,7a-hexahydroisoindol-1-one

C8H11NO — CID 55300299

IUPAC(3aS,7aS)-2,3,3a,6,7,7a-hexahydroisoindol-1-one
SMILESO=C1NC[C@H]2C=CCC[C@H]12
InChIInChI=1S/C8H11NO/c10-8-7-4-2-1-3-6(7)5-9-8/h1,3,6-7H,2,4-5H2,(H,9,10)/t6-,7+/m1/s1
InChIKeyOCMLPHJOJCNQSS-RQJHMYQMSA-N
MW137.18 g/mol
LogP0.70
Rot. Bonds

About (3aS,7aS)-2,3,3a,6,7,7a-hexahydroisoindol-1-one

(3aS,7aS)-2,3,3a,6,7,7a-hexahydroisoindol-1-one (PubChem CID 55300299) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is (3aS,7aS)-2,3,3a,6,7,7a-hexahydroisoindol-1-one.

Molecular Properties

Compound Name(3aS,7aS)-2,3,3a,6,7,7a-hexahydroisoindol-1-one
PubChem CID55300299
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name(3aS,7aS)-2,3,3a,6,7,7a-hexahydroisoindol-1-one
SMILESO=C1NC[C@H]2C=CCC[C@H]12
InChIInChI=1S/C8H11NO/c10-8-7-4-2-1-3-6(7)5-9-8/h1,3,6-7H,2,4-5H2,(H,9,10)/t6-,7+/m1/s1
InChIKeyOCMLPHJOJCNQSS-RQJHMYQMSA-N
XLogP0.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2,3,3a,6,7,7a-hexahydroisoindol-1-one?
The IUPAC name of (3aS,7aS)-2,3,3a,6,7,7a-hexahydroisoindol-1-one (CID 55300299) is (3aS,7aS)-2,3,3a,6,7,7a-hexahydroisoindol-1-one.
What is the SMILES notation for (3aS,7aS)-2,3,3a,6,7,7a-hexahydroisoindol-1-one?
The canonical SMILES for (3aS,7aS)-2,3,3a,6,7,7a-hexahydroisoindol-1-one is O=C1NC[C@H]2C=CCC[C@H]12.
What is the InChIKey of (3aS,7aS)-2,3,3a,6,7,7a-hexahydroisoindol-1-one?
The InChIKey is OCMLPHJOJCNQSS-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H11NO/c10-8-7-4-2-1-3-6(7)5-9-8/h1,3,6-7H,2,4-5H2,(H,9,10)/t6-,7+/m1/s1.
What are the key properties of (3aS,7aS)-2,3,3a,6,7,7a-hexahydroisoindol-1-one?
(3aS,7aS)-2,3,3a,6,7,7a-hexahydroisoindol-1-one has a molecular weight of 137.18 g/mol, XLogP of 0.70, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2,3,3a,6,7,7a-hexahydroisoindol-1-one is sourced from PubChem (CID 55300299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).