ethane;1-(1,3,4,5-tetrahydroisoindol-2-yl)ethanone

C12H19NO — CID 145255312

IUPACethane;1-(1,3,4,5-tetrahydroisoindol-2-yl)ethanone
SMILESCC.CC(=O)N1CC2=C(CCC=C2)C1
InChIInChI=1S/C10H13NO.C2H6/c1-8(12)11-6-9-4-2-3-5-10(9)7-11;1-2/h2,4H,3,5-7H2,1H3;1-2H3
InChIKeyQGXHIRDSCWGGSQ-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.52
Rot. Bonds

About ethane;1-(1,3,4,5-tetrahydroisoindol-2-yl)ethanone

ethane;1-(1,3,4,5-tetrahydroisoindol-2-yl)ethanone (PubChem CID 145255312) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is ethane;1-(1,3,4,5-tetrahydroisoindol-2-yl)ethanone.

Molecular Properties

Compound Nameethane;1-(1,3,4,5-tetrahydroisoindol-2-yl)ethanone
PubChem CID145255312
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Nameethane;1-(1,3,4,5-tetrahydroisoindol-2-yl)ethanone
SMILESCC.CC(=O)N1CC2=C(CCC=C2)C1
InChIInChI=1S/C10H13NO.C2H6/c1-8(12)11-6-9-4-2-3-5-10(9)7-11;1-2/h2,4H,3,5-7H2,1H3;1-2H3
InChIKeyQGXHIRDSCWGGSQ-UHFFFAOYSA-N
XLogP2.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;1-(1,3,4,5-tetrahydroisoindol-2-yl)ethanone?
The IUPAC name of ethane;1-(1,3,4,5-tetrahydroisoindol-2-yl)ethanone (CID 145255312) is ethane;1-(1,3,4,5-tetrahydroisoindol-2-yl)ethanone.
What is the SMILES notation for ethane;1-(1,3,4,5-tetrahydroisoindol-2-yl)ethanone?
The canonical SMILES for ethane;1-(1,3,4,5-tetrahydroisoindol-2-yl)ethanone is CC.CC(=O)N1CC2=C(CCC=C2)C1.
What is the InChIKey of ethane;1-(1,3,4,5-tetrahydroisoindol-2-yl)ethanone?
The InChIKey is QGXHIRDSCWGGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO.C2H6/c1-8(12)11-6-9-4-2-3-5-10(9)7-11;1-2/h2,4H,3,5-7H2,1H3;1-2H3.
What are the key properties of ethane;1-(1,3,4,5-tetrahydroisoindol-2-yl)ethanone?
ethane;1-(1,3,4,5-tetrahydroisoindol-2-yl)ethanone has a molecular weight of 193.29 g/mol, XLogP of 2.52, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(1,3,4,5-tetrahydroisoindol-2-yl)ethanone is sourced from PubChem (CID 145255312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).