(5R)-2,5-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one

C10H17NO — CID 139498091

IUPAC(5R)-2,5-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
SMILESC[C@@H]1CCC2C(=O)N(C)CC2C1
InChIInChI=1S/C10H17NO/c1-7-3-4-9-8(5-7)6-11(2)10(9)12/h7-9H,3-6H2,1-2H3/t7-,8?,9?/m1/s1
InChIKeyXKNXBNNALWBQKR-AFPNSQJFSA-N
MW167.25 g/mol
LogP1.51
Rot. Bonds

About (5R)-2,5-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one

(5R)-2,5-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one (PubChem CID 139498091) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is (5R)-2,5-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(5R)-2,5-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
PubChem CID139498091
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name(5R)-2,5-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
SMILESC[C@@H]1CCC2C(=O)N(C)CC2C1
InChIInChI=1S/C10H17NO/c1-7-3-4-9-8(5-7)6-11(2)10(9)12/h7-9H,3-6H2,1-2H3/t7-,8?,9?/m1/s1
InChIKeyXKNXBNNALWBQKR-AFPNSQJFSA-N
XLogP1.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (5R)-2,5-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-cyclohexanecarbonyl-octahydro-1H-isoindole
CID 108452142
4-Azatricyclo[5.2.2.02,6]undecan-4-yl(cyclohexyl)methanone
CID 145952000
(3aS,7aR)-2-methyl-5,6-bis(trifluoromethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 171394291
2-Methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 12372447
N,N-Diethyl-2-isopropyl-5-methylcyclohexanecarboxamide
CID 93591
(3aR,7R,7aS)-1-acetyl-7-methyl-3,3a,4,6,7,7a-hexahydro-2H-indol-5-one
CID 16059890
(3aS,7aS)-1-acetyl-7a-methyl-2,3,3a,4,6,7-hexahydroindol-5-one
CID 16059891
N-(2-ethyl)hexylbutyrolactam
CID 67293747
1,3,3a,4,5,6,7,7a-Octahydroisoindol-2-yl-(1-methylcyclopentyl)methanone
CID 127419084
2-ethyloctahydro-1H-isoindol-1-one
CID 92461
2-[2-(Diethylamino)ethyl]hexahydro-1H-isoindole-1,3(2H)-dione
CID 312039
(3aS,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 10374810

Frequently Asked Questions

What is the IUPAC name of (5R)-2,5-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The IUPAC name of (5R)-2,5-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one (CID 139498091) is (5R)-2,5-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one.
What is the SMILES notation for (5R)-2,5-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The canonical SMILES for (5R)-2,5-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one is C[C@@H]1CCC2C(=O)N(C)CC2C1.
What is the InChIKey of (5R)-2,5-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The InChIKey is XKNXBNNALWBQKR-AFPNSQJFSA-N. The full InChI is InChI=1S/C10H17NO/c1-7-3-4-9-8(5-7)6-11(2)10(9)12/h7-9H,3-6H2,1-2H3/t7-,8?,9?/m1/s1.
What are the key properties of (5R)-2,5-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
(5R)-2,5-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one has a molecular weight of 167.25 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2,5-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one is sourced from PubChem (CID 139498091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).