4,4-difluoro-7-methylisoquinoline-1,3-dione

C10H7F2NO2 — CID 104696993

IUPAC4,4-difluoro-7-methylisoquinoline-1,3-dione
SMILESCc1ccc2c(c1)C(=O)NC(=O)C2(F)F
InChIInChI=1S/C10H7F2NO2/c1-5-2-3-7-6(4-5)8(14)13-9(15)10(7,11)12/h2-4H,1H3,(H,13,14,15)
InChIKeyYUCNZNFVTINSDX-UHFFFAOYSA-N
MW211.17 g/mol
LogP1.36
Rot. Bonds

About 4,4-difluoro-7-methylisoquinoline-1,3-dione

4,4-difluoro-7-methylisoquinoline-1,3-dione (PubChem CID 104696993) has the molecular formula C10H7F2NO2 and a molecular weight of 211.17 g/mol. Its IUPAC name is 4,4-difluoro-7-methylisoquinoline-1,3-dione.

Molecular Properties

Compound Name4,4-difluoro-7-methylisoquinoline-1,3-dione
PubChem CID104696993
Molecular FormulaC10H7F2NO2
Molecular Weight211.17 g/mol
Exact Mass211.04
IUPAC Name4,4-difluoro-7-methylisoquinoline-1,3-dione
SMILESCc1ccc2c(c1)C(=O)NC(=O)C2(F)F
InChIInChI=1S/C10H7F2NO2/c1-5-2-3-7-6(4-5)8(14)13-9(15)10(7,11)12/h2-4H,1H3,(H,13,14,15)
InChIKeyYUCNZNFVTINSDX-UHFFFAOYSA-N
XLogP1.36
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 51.36
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

7'-methylspiro[cyclobutane-1,4'-isoquinoline]-1',3'-dione
CID 104696989
ethane;7-methyl-4H-isoquinoline-1,3-dione
CID 143015596
ethane;5-methyl-1H-indole-2,3-dione
CID 167465051
5-methylisoindole-1,3-dione;propane
CID 156794481
9,9-difluoro-2,7-dimethylfluorene
CID 58776367
4',4'-difluoro-6-methylspiro[1H-indole-3,1'-cyclohexane]-2-one
CID 70960495
ethane;2,3,3,6-tetramethylisoindol-1-one
CID 176997252
3-hydroxy-3,5-dimethyl-2H-isoindol-1-one
CID 155187215
6-chloro-3,3-difluoro-1H-indol-2-one
CID 58398958
3,3,6-trimethyl-2H-inden-1-one
CID 594538
5,14-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 10537791
8-methyl-5,11-dihydrobenzo[c][1]benzazepin-6-one
CID 102431030

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-7-methylisoquinoline-1,3-dione?
The IUPAC name of 4,4-difluoro-7-methylisoquinoline-1,3-dione (CID 104696993) is 4,4-difluoro-7-methylisoquinoline-1,3-dione.
What is the SMILES notation for 4,4-difluoro-7-methylisoquinoline-1,3-dione?
The canonical SMILES for 4,4-difluoro-7-methylisoquinoline-1,3-dione is Cc1ccc2c(c1)C(=O)NC(=O)C2(F)F.
What is the InChIKey of 4,4-difluoro-7-methylisoquinoline-1,3-dione?
The InChIKey is YUCNZNFVTINSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F2NO2/c1-5-2-3-7-6(4-5)8(14)13-9(15)10(7,11)12/h2-4H,1H3,(H,13,14,15).
What are the key properties of 4,4-difluoro-7-methylisoquinoline-1,3-dione?
4,4-difluoro-7-methylisoquinoline-1,3-dione has a molecular weight of 211.17 g/mol, XLogP of 1.36, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-7-methylisoquinoline-1,3-dione is sourced from PubChem (CID 104696993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).