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

C9H13NO — CID 54035022

IUPAC(3aR,7R,7aS)-7-methyl-2,3,3a,6,7,7a-hexahydroisoindol-1-one
SMILESC[C@@H]1CC=C[C@H]2CNC(=O)[C@@H]12
InChIInChI=1S/C9H13NO/c1-6-3-2-4-7-5-10-9(11)8(6)7/h2,4,6-8H,3,5H2,1H3,(H,10,11)/t6-,7+,8+/m1/s1
InChIKeyLIHUVHRHWNBDMU-CSMHCCOUSA-N
MW151.21 g/mol
LogP0.94
Rot. Bonds

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

(3aR,7R,7aS)-7-methyl-2,3,3a,6,7,7a-hexahydroisoindol-1-one (PubChem CID 54035022) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (3aR,7R,7aS)-7-methyl-2,3,3a,6,7,7a-hexahydroisoindol-1-one.

Molecular Properties

Compound Name(3aR,7R,7aS)-7-methyl-2,3,3a,6,7,7a-hexahydroisoindol-1-one
PubChem CID54035022
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(3aR,7R,7aS)-7-methyl-2,3,3a,6,7,7a-hexahydroisoindol-1-one
SMILESC[C@@H]1CC=C[C@H]2CNC(=O)[C@@H]12
InChIInChI=1S/C9H13NO/c1-6-3-2-4-7-5-10-9(11)8(6)7/h2,4,6-8H,3,5H2,1H3,(H,10,11)/t6-,7+,8+/m1/s1
InChIKeyLIHUVHRHWNBDMU-CSMHCCOUSA-N
XLogP0.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 50.94
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 (3aR,7R,7aS)-7-methyl-2,3,3a,6,7,7a-hexahydroisoindol-1-one?
The IUPAC name of (3aR,7R,7aS)-7-methyl-2,3,3a,6,7,7a-hexahydroisoindol-1-one (CID 54035022) is (3aR,7R,7aS)-7-methyl-2,3,3a,6,7,7a-hexahydroisoindol-1-one.
What is the SMILES notation for (3aR,7R,7aS)-7-methyl-2,3,3a,6,7,7a-hexahydroisoindol-1-one?
The canonical SMILES for (3aR,7R,7aS)-7-methyl-2,3,3a,6,7,7a-hexahydroisoindol-1-one is C[C@@H]1CC=C[C@H]2CNC(=O)[C@@H]12.
What is the InChIKey of (3aR,7R,7aS)-7-methyl-2,3,3a,6,7,7a-hexahydroisoindol-1-one?
The InChIKey is LIHUVHRHWNBDMU-CSMHCCOUSA-N. The full InChI is InChI=1S/C9H13NO/c1-6-3-2-4-7-5-10-9(11)8(6)7/h2,4,6-8H,3,5H2,1H3,(H,10,11)/t6-,7+,8+/m1/s1.
What are the key properties of (3aR,7R,7aS)-7-methyl-2,3,3a,6,7,7a-hexahydroisoindol-1-one?
(3aR,7R,7aS)-7-methyl-2,3,3a,6,7,7a-hexahydroisoindol-1-one has a molecular weight of 151.21 g/mol, XLogP of 0.94, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7R,7aS)-7-methyl-2,3,3a,6,7,7a-hexahydroisoindol-1-one is sourced from PubChem (CID 54035022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).