2,3,3a,7a-tetrahydroisoindol-1-one;ethane

C10H15NO — CID 90861348

IUPAC2,3,3a,7a-tetrahydroisoindol-1-one;ethane
SMILESCC.O=C1NCC2C=CC=CC12
InChIInChI=1S/C8H9NO.C2H6/c10-8-7-4-2-1-3-6(7)5-9-8;1-2/h1-4,6-7H,5H2,(H,9,10);1-2H3
InChIKeyMHKJBTBUWDYOBO-UHFFFAOYSA-N
MW165.24 g/mol
LogP1.50
Rot. Bonds

About 2,3,3a,7a-tetrahydroisoindol-1-one;ethane

2,3,3a,7a-tetrahydroisoindol-1-one;ethane (PubChem CID 90861348) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 2,3,3a,7a-tetrahydroisoindol-1-one;ethane.

Molecular Properties

Compound Name2,3,3a,7a-tetrahydroisoindol-1-one;ethane
PubChem CID90861348
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name2,3,3a,7a-tetrahydroisoindol-1-one;ethane
SMILESCC.O=C1NCC2C=CC=CC12
InChIInChI=1S/C8H9NO.C2H6/c10-8-7-4-2-1-3-6(7)5-9-8;1-2/h1-4,6-7H,5H2,(H,9,10);1-2H3
InChIKeyMHKJBTBUWDYOBO-UHFFFAOYSA-N
XLogP1.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3aS,7aS)-2,3,3a,6,7,7a-hexahydroisoindol-1-one
CID 55300299
5-methyl-3,4,4a,8a-tetrahydro-2H-isoquinolin-1-one
CID 138478027
(1S,6R,11S)-11-methylbicyclo[4.4.1]undeca-3,7,9-trien-2-one
CID 10844970
4-methyl-3-sulfanylpyrrolidin-2-one
CID 87332414
(1R,2S,5S,6R)-3-azatricyclo[4.4.1.02,5]undeca-7,9-dien-4-one
CID 100895297
10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-one;ethane
CID 142181179
4a,9a-dihydroanthracene-9,10-dione;ethane
CID 90920478
2-ethyl-4a,8a-dihydro-4H-isoquinoline-1,3-dione
CID 18345230
(3R)-3-hydroxyazetidin-2-one
CID 97184618
3,4-dihydroxy-5-methylpiperidin-2-one
CID 71438218
7a-deuterio-3aH-isoindole-1,3-dione
CID 175749281
(3S)-3-(methylamino)azetidin-2-one
CID 118915758

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,7a-tetrahydroisoindol-1-one;ethane?
The IUPAC name of 2,3,3a,7a-tetrahydroisoindol-1-one;ethane (CID 90861348) is 2,3,3a,7a-tetrahydroisoindol-1-one;ethane.
What is the SMILES notation for 2,3,3a,7a-tetrahydroisoindol-1-one;ethane?
The canonical SMILES for 2,3,3a,7a-tetrahydroisoindol-1-one;ethane is CC.O=C1NCC2C=CC=CC12.
What is the InChIKey of 2,3,3a,7a-tetrahydroisoindol-1-one;ethane?
The InChIKey is MHKJBTBUWDYOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO.C2H6/c10-8-7-4-2-1-3-6(7)5-9-8;1-2/h1-4,6-7H,5H2,(H,9,10);1-2H3.
What are the key properties of 2,3,3a,7a-tetrahydroisoindol-1-one;ethane?
2,3,3a,7a-tetrahydroisoindol-1-one;ethane has a molecular weight of 165.24 g/mol, XLogP of 1.50, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,7a-tetrahydroisoindol-1-one;ethane is sourced from PubChem (CID 90861348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).