2-ethylisoindole-1,3-dione;4-methyl-2,3-dihydroinden-1-one;methyl formate

C22H23NO5 — CID 177027434

IUPAC2-ethylisoindole-1,3-dione;4-methyl-2,3-dihydroinden-1-one;methyl formate
SMILESCCN1C(=O)c2ccccc2C1=O.COC=O.Cc1cccc2c1CCC2=O
InChIInChI=1S/C10H9NO2.C10H10O.C2H4O2/c1-2-11-9(12)7-5-3-4-6-8(7)10(11)13;1-7-3-2-4-9-8(7)5-6-10(9)11;1-4-2-3/h3-6H,2H2,1H3;2-4H,5-6H2,1H3;2H,1H3
InChIKeyRRWWOGZZPWEREA-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.22
Rot. Bonds2

About 2-ethylisoindole-1,3-dione;4-methyl-2,3-dihydroinden-1-one;methyl formate

2-ethylisoindole-1,3-dione;4-methyl-2,3-dihydroinden-1-one;methyl formate (PubChem CID 177027434) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-ethylisoindole-1,3-dione;4-methyl-2,3-dihydroinden-1-one;methyl formate.

Molecular Properties

Compound Name2-ethylisoindole-1,3-dione;4-methyl-2,3-dihydroinden-1-one;methyl formate
PubChem CID177027434
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name2-ethylisoindole-1,3-dione;4-methyl-2,3-dihydroinden-1-one;methyl formate
SMILESCCN1C(=O)c2ccccc2C1=O.COC=O.Cc1cccc2c1CCC2=O
InChIInChI=1S/C10H9NO2.C10H10O.C2H4O2/c1-2-11-9(12)7-5-3-4-6-8(7)10(11)13;1-7-3-2-4-9-8(7)5-6-10(9)11;1-4-2-3/h3-6H,2H2,1H3;2-4H,5-6H2,1H3;2H,1H3
InChIKeyRRWWOGZZPWEREA-UHFFFAOYSA-N
XLogP3.22
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,8-dimethyl-9,10-dihydrophenanthrene
CID 142741487
2-[2-(8-methyl-4-oxo-2,3-dihydroquinolin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 110635478
2-ethylisoindole-1,3-dione;2-methyloxirane
CID 160821291
ethane;bis(2-ethylisoindole-1,3-dione);bis(1-ethylpyrrole-2,5-dione);propane
CID 165095796
1,5-dimethyl-3,4-dihydronaphthalene-2-carbaldehyde
CID 115057517
2,5-diethyl-1,4-bis(2-methylphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 67828418
4-(2-methoxyethoxy)-2,3-dihydroinden-1-one
CID 60705268
(3E)-3-(2-ethoxyethylidene)-7-methyl-1,2-dihydroindene
CID 134358125
5-ethyl-3,4-dihydro-2H-naphthalen-1-one
CID 589817
4-(1-oxo-2,3-dihydroinden-4-yl)but-3-enenitrile
CID 170799851
(2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 679781
2-[2-[methoxy(methyl)amino]butyl]isoindole-1,3-dione
CID 57160021

Frequently Asked Questions

What is the IUPAC name of 2-ethylisoindole-1,3-dione;4-methyl-2,3-dihydroinden-1-one;methyl formate?
The IUPAC name of 2-ethylisoindole-1,3-dione;4-methyl-2,3-dihydroinden-1-one;methyl formate (CID 177027434) is 2-ethylisoindole-1,3-dione;4-methyl-2,3-dihydroinden-1-one;methyl formate.
What is the SMILES notation for 2-ethylisoindole-1,3-dione;4-methyl-2,3-dihydroinden-1-one;methyl formate?
The canonical SMILES for 2-ethylisoindole-1,3-dione;4-methyl-2,3-dihydroinden-1-one;methyl formate is CCN1C(=O)c2ccccc2C1=O.COC=O.Cc1cccc2c1CCC2=O.
What is the InChIKey of 2-ethylisoindole-1,3-dione;4-methyl-2,3-dihydroinden-1-one;methyl formate?
The InChIKey is RRWWOGZZPWEREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2.C10H10O.C2H4O2/c1-2-11-9(12)7-5-3-4-6-8(7)10(11)13;1-7-3-2-4-9-8(7)5-6-10(9)11;1-4-2-3/h3-6H,2H2,1H3;2-4H,5-6H2,1H3;2H,1H3.
What are the key properties of 2-ethylisoindole-1,3-dione;4-methyl-2,3-dihydroinden-1-one;methyl formate?
2-ethylisoindole-1,3-dione;4-methyl-2,3-dihydroinden-1-one;methyl formate has a molecular weight of 381.43 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylisoindole-1,3-dione;4-methyl-2,3-dihydroinden-1-one;methyl formate is sourced from PubChem (CID 177027434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).