6,7-dimethoxy-2-propyl-3H-isoindol-1-one

C13H17NO3 — CID 86014063

IUPAC6,7-dimethoxy-2-propyl-3H-isoindol-1-one
SMILESCCCN1Cc2ccc(OC)c(OC)c2C1=O
InChIInChI=1S/C13H17NO3/c1-4-7-14-8-9-5-6-10(16-2)12(17-3)11(9)13(14)15/h5-6H,4,7-8H2,1-3H3
InChIKeyQTBYRPKRVHSCLJ-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.07
Rot. Bonds4

About 6,7-dimethoxy-2-propyl-3H-isoindol-1-one

6,7-dimethoxy-2-propyl-3H-isoindol-1-one (PubChem CID 86014063) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 6,7-dimethoxy-2-propyl-3H-isoindol-1-one.

Molecular Properties

Compound Name6,7-dimethoxy-2-propyl-3H-isoindol-1-one
PubChem CID86014063
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name6,7-dimethoxy-2-propyl-3H-isoindol-1-one
SMILESCCCN1Cc2ccc(OC)c(OC)c2C1=O
InChIInChI=1S/C13H17NO3/c1-4-7-14-8-9-5-6-10(16-2)12(17-3)11(9)13(14)15/h5-6H,4,7-8H2,1-3H3
InChIKeyQTBYRPKRVHSCLJ-UHFFFAOYSA-N
XLogP2.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4,5-dimethoxy-3-oxo-1H-isoindol-2-yl)-6,7-dimethoxy-3H-isoindol-1-one
CID 24773797
2-[(2,5-difluorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one
CID 68964004
2-[(3-chlorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one
CID 25197263
2-[(5-chloro-2-fluorophenyl)methyl]-6,7-dimethoxy-3H-isoindol-1-one
CID 68963763
2-(2,3-dihydro-1H-inden-1-yl)-6,7-dimethoxy-3H-isoindol-1-one
CID 68963485
7-(2,3-dimethoxyphenyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149516
6,7-dimethoxy-2,3-dihydroinden-1-one
CID 15292475
3-oxo-2-propyl-1H-isoindole-4-carboxamide
CID 3238600
3-(4,5-dimethoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342225
2-[(E)-(4-fluorophenyl)methylideneamino]-6,7-dimethoxy-3H-isoindol-1-one
CID 24774206
6-hydroxy-4-methoxy-7-prop-2-enyl-2-propyl-3H-isoindol-1-one
CID 170377984
6,7-dimethoxy-2-(1,2,3,4-tetrahydronaphthalen-1-yl)-3H-isoindol-1-one
CID 68967237

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-propyl-3H-isoindol-1-one?
The IUPAC name of 6,7-dimethoxy-2-propyl-3H-isoindol-1-one (CID 86014063) is 6,7-dimethoxy-2-propyl-3H-isoindol-1-one.
What is the SMILES notation for 6,7-dimethoxy-2-propyl-3H-isoindol-1-one?
The canonical SMILES for 6,7-dimethoxy-2-propyl-3H-isoindol-1-one is CCCN1Cc2ccc(OC)c(OC)c2C1=O.
What is the InChIKey of 6,7-dimethoxy-2-propyl-3H-isoindol-1-one?
The InChIKey is QTBYRPKRVHSCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-4-7-14-8-9-5-6-10(16-2)12(17-3)11(9)13(14)15/h5-6H,4,7-8H2,1-3H3.
What are the key properties of 6,7-dimethoxy-2-propyl-3H-isoindol-1-one?
6,7-dimethoxy-2-propyl-3H-isoindol-1-one has a molecular weight of 235.28 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-propyl-3H-isoindol-1-one is sourced from PubChem (CID 86014063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).