ethane;7-methyl-4H-isoquinoline-1,3-dione

C14H21NO2 — CID 143015596

IUPACethane;7-methyl-4H-isoquinoline-1,3-dione
SMILESCC.CC.Cc1ccc2c(c1)C(=O)NC(=O)C2
InChIInChI=1S/C10H9NO2.2C2H6/c1-6-2-3-7-5-9(12)11-10(13)8(7)4-6;2*1-2/h2-4H,5H2,1H3,(H,11,12,13);2*1-2H3
InChIKeyQKCOWUGXQWLYSA-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.86
Rot. Bonds

About ethane;7-methyl-4H-isoquinoline-1,3-dione

ethane;7-methyl-4H-isoquinoline-1,3-dione (PubChem CID 143015596) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is ethane;7-methyl-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Nameethane;7-methyl-4H-isoquinoline-1,3-dione
PubChem CID143015596
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nameethane;7-methyl-4H-isoquinoline-1,3-dione
SMILESCC.CC.Cc1ccc2c(c1)C(=O)NC(=O)C2
InChIInChI=1S/C10H9NO2.2C2H6/c1-6-2-3-7-5-9(12)11-10(13)8(7)4-6;2*1-2/h2-4H,5H2,1H3,(H,11,12,13);2*1-2H3
InChIKeyQKCOWUGXQWLYSA-UHFFFAOYSA-N
XLogP2.86
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

8-methyl-5,11-dihydrobenzo[c][1]benzazepin-6-one
CID 102431030
ethane;4H-isoquinoline-1,3-dione
CID 91307302
ethane;5-methyl-1,3-dihydroindol-2-one
CID 91234498
3-methyl-5,7-dihydrobenzo[d][1]benzazepin-6-one
CID 102201701
7-(3-hydroxyphenyl)-4H-isoquinoline-1,3-dione
CID 122483641
4,4-difluoro-7-methylisoquinoline-1,3-dione
CID 104696993
acetic acid;4H-isoquinoline-1,3-dione
CID 67841209
6-bromo-7-fluoro-4H-isoquinoline-1,3-dione
CID 167531464
2-ethyl-9-methyl-7,12-dihydro-5H-indeno[1,2-d][1]benzazepin-6-one
CID 158592287
5-methylisoindole-1,3-dione;propane
CID 156794481
ethane;5-methyl-1H-indole-2,3-dione
CID 167465051
7'-methylspiro[cyclobutane-1,4'-isoquinoline]-1',3'-dione
CID 104696989

Frequently Asked Questions

What is the IUPAC name of ethane;7-methyl-4H-isoquinoline-1,3-dione?
The IUPAC name of ethane;7-methyl-4H-isoquinoline-1,3-dione (CID 143015596) is ethane;7-methyl-4H-isoquinoline-1,3-dione.
What is the SMILES notation for ethane;7-methyl-4H-isoquinoline-1,3-dione?
The canonical SMILES for ethane;7-methyl-4H-isoquinoline-1,3-dione is CC.CC.Cc1ccc2c(c1)C(=O)NC(=O)C2.
What is the InChIKey of ethane;7-methyl-4H-isoquinoline-1,3-dione?
The InChIKey is QKCOWUGXQWLYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2.2C2H6/c1-6-2-3-7-5-9(12)11-10(13)8(7)4-6;2*1-2/h2-4H,5H2,1H3,(H,11,12,13);2*1-2H3.
What are the key properties of ethane;7-methyl-4H-isoquinoline-1,3-dione?
ethane;7-methyl-4H-isoquinoline-1,3-dione has a molecular weight of 235.33 g/mol, XLogP of 2.86, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-methyl-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 143015596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).