ethane;2-methyl-3,4-dihydroisoquinolin-1-one

C14H23NO — CID 91447303

IUPACethane;2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCC.CC.CN1CCc2ccccc2C1=O
InChIInChI=1S/C10H11NO.2C2H6/c1-11-7-6-8-4-2-3-5-9(8)10(11)12;2*1-2/h2-5H,6-7H2,1H3;2*1-2H3
InChIKeyAGFOQQDZNQTDEN-UHFFFAOYSA-N
MW221.34 g/mol
LogP3.37
Rot. Bonds

About ethane;2-methyl-3,4-dihydroisoquinolin-1-one

ethane;2-methyl-3,4-dihydroisoquinolin-1-one (PubChem CID 91447303) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is ethane;2-methyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Nameethane;2-methyl-3,4-dihydroisoquinolin-1-one
PubChem CID91447303
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Nameethane;2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCC.CC.CN1CCc2ccccc2C1=O
InChIInChI=1S/C10H11NO.2C2H6/c1-11-7-6-8-4-2-3-5-9(8)10(11)12;2*1-2/h2-5H,6-7H2,1H3;2*1-2H3
InChIKeyAGFOQQDZNQTDEN-UHFFFAOYSA-N
XLogP3.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-[hydroxy(phenyl)methylidene]-3-methyl-1,2-dihydro-3-benzazepin-4-one
CID 54713335
(5Z)-5-[hydroxy(phenyl)methylidene]-3-methyl-1,2-dihydro-3-benzazepin-4-one
CID 54723290
2-tert-butyl-3,4-dihydroisoquinolin-1-one
CID 23591920
ethane;2-methyl-3H-isoindol-1-one;propane
CID 171626915
5-methyl-1,2,3,4-tetrahydro-2,5-benzodiazocin-6-one
CID 117016011
2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 115873461
5-methyl-11,12-dihydrobenzo[c][1]benzazocin-6-one
CID 13447635
2-nonyl-3,4-dihydroisoquinolin-1-one
CID 104501189
2-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one
CID 20772326
2-(4,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one
CID 114210266
2-(2,2-dimethylpropanoyl)-3,4-dihydroisoquinolin-1-one
CID 14738347
6-(aminomethyl)-2-methyl-3,4-dihydroisoquinolin-1-one
CID 129139598

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of ethane;2-methyl-3,4-dihydroisoquinolin-1-one (CID 91447303) is ethane;2-methyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for ethane;2-methyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for ethane;2-methyl-3,4-dihydroisoquinolin-1-one is CC.CC.CN1CCc2ccccc2C1=O.
What is the InChIKey of ethane;2-methyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is AGFOQQDZNQTDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO.2C2H6/c1-11-7-6-8-4-2-3-5-9(8)10(11)12;2*1-2/h2-5H,6-7H2,1H3;2*1-2H3.
What are the key properties of ethane;2-methyl-3,4-dihydroisoquinolin-1-one?
ethane;2-methyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 221.34 g/mol, XLogP of 3.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 91447303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).