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

C11H13NO2 — CID 91307302

IUPACethane;4H-isoquinoline-1,3-dione
SMILESCC.O=C1Cc2ccccc2C(=O)N1
InChIInChI=1S/C9H7NO2.C2H6/c11-8-5-6-3-1-2-4-7(6)9(12)10-8;1-2/h1-4H,5H2,(H,10,11,12);1-2H3
InChIKeyBWPXNHYXQJDVTG-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.53
Rot. Bonds

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

ethane;4H-isoquinoline-1,3-dione (PubChem CID 91307302) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is ethane;4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Nameethane;4H-isoquinoline-1,3-dione
PubChem CID91307302
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Nameethane;4H-isoquinoline-1,3-dione
SMILESCC.O=C1Cc2ccccc2C(=O)N1
InChIInChI=1S/C9H7NO2.C2H6/c11-8-5-6-3-1-2-4-7(6)9(12)10-8;1-2/h1-4H,5H2,(H,10,11,12);1-2H3
InChIKeyBWPXNHYXQJDVTG-UHFFFAOYSA-N
XLogP1.53
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.53
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

acetic acid;4H-isoquinoline-1,3-dione
CID 67841209
1-sulfanylidene-4H-isoquinolin-3-one
CID 2752457
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CID 143015596
1,3-dihydroindol-2-one;ethane
CID 54350510
3-imino-4H-isoquinolin-1-one
CID 152765560
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CID 102201701
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CID 91187219
10H-anthracen-9-one;ethane;methanol
CID 90976205
1,3-dihydroindol-2-one;trihydrochloride
CID 66960013
2,3-dihydroisoindol-1-one;isoindole-1,3-dione
CID 68591479
1-amino-5,11-dihydrobenzo[c][1]benzazepin-6-one
CID 67943327
2,4-dihydro-1H-isoquinolin-3-one;ethane;methane
CID 158727662

Frequently Asked Questions

What is the IUPAC name of ethane;4H-isoquinoline-1,3-dione?
The IUPAC name of ethane;4H-isoquinoline-1,3-dione (CID 91307302) is ethane;4H-isoquinoline-1,3-dione.
What is the SMILES notation for ethane;4H-isoquinoline-1,3-dione?
The canonical SMILES for ethane;4H-isoquinoline-1,3-dione is CC.O=C1Cc2ccccc2C(=O)N1.
What is the InChIKey of ethane;4H-isoquinoline-1,3-dione?
The InChIKey is BWPXNHYXQJDVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2.C2H6/c11-8-5-6-3-1-2-4-7(6)9(12)10-8;1-2/h1-4H,5H2,(H,10,11,12);1-2H3.
What are the key properties of ethane;4H-isoquinoline-1,3-dione?
ethane;4H-isoquinoline-1,3-dione has a molecular weight of 191.23 g/mol, XLogP of 1.53, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4H-isoquinoline-1,3-dione is sourced from PubChem (CID 91307302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).