1,3,5,6-tetramethyl-2H-isoindole-4,7-dione

C12H13NO2 — CID 10608220

IUPAC1,3,5,6-tetramethyl-2H-isoindole-4,7-dione
SMILESCC1=C(C)C(=O)c2c(C)[nH]c(C)c2C1=O
InChIInChI=1S/C12H13NO2/c1-5-6(2)12(15)10-8(4)13-7(3)9(10)11(5)14/h13H,1-4H3
InChIKeyPYMQHLBNOBFXME-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.35
Rot. Bonds

About 1,3,5,6-tetramethyl-2H-isoindole-4,7-dione

1,3,5,6-tetramethyl-2H-isoindole-4,7-dione (PubChem CID 10608220) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 1,3,5,6-tetramethyl-2H-isoindole-4,7-dione.

Molecular Properties

Compound Name1,3,5,6-tetramethyl-2H-isoindole-4,7-dione
PubChem CID10608220
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name1,3,5,6-tetramethyl-2H-isoindole-4,7-dione
SMILESCC1=C(C)C(=O)c2c(C)[nH]c(C)c2C1=O
InChIInChI=1S/C12H13NO2/c1-5-6(2)12(15)10-8(4)13-7(3)9(10)11(5)14/h13H,1-4H3
InChIKeyPYMQHLBNOBFXME-UHFFFAOYSA-N
XLogP2.35
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

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CID 157237199
ethane;2,3,4,5-tetramethyl-1H-pyrrole
CID 91515820
ethanol;2,3,5,6-tetramethylcyclohexa-2,5-diene-1,4-dione
CID 146417623
2,5,6-trimethyl-1H-indole-4,7-dione
CID 130013244
5-methoxy-2,3,6-trimethyl-1H-indole-4,7-dione
CID 10751342
1,2-dimethyl-9H-carbazole-3,4-dione
CID 15817402
6-methoxy-2,3-dimethyl-9H-carbazole-1,4-dione
CID 11043317
4-methyl-2-oxo-N-(oxomethylidene)-3H-1,3-thiazole-5-sulfonamide
CID 114770680
1-methyl-6,7-bis(methylsulfanyl)-2H-isoquinoline-3,5,8-trione
CID 134987211
2,3,4,5-tetramethyl-6-(2,3,5,6-tetramethyl-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,4-dien-1-one
CID 158172094
3-hydroxy-1,4-dimethyl-2H-pyrrolo[3,4-c]pyrrol-6-one
CID 135770649
3,4-difluoro-2,5-dimethyl-1H-pyrrole
CID 89253678

Frequently Asked Questions

What is the IUPAC name of 1,3,5,6-tetramethyl-2H-isoindole-4,7-dione?
The IUPAC name of 1,3,5,6-tetramethyl-2H-isoindole-4,7-dione (CID 10608220) is 1,3,5,6-tetramethyl-2H-isoindole-4,7-dione.
What is the SMILES notation for 1,3,5,6-tetramethyl-2H-isoindole-4,7-dione?
The canonical SMILES for 1,3,5,6-tetramethyl-2H-isoindole-4,7-dione is CC1=C(C)C(=O)c2c(C)[nH]c(C)c2C1=O.
What is the InChIKey of 1,3,5,6-tetramethyl-2H-isoindole-4,7-dione?
The InChIKey is PYMQHLBNOBFXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-5-6(2)12(15)10-8(4)13-7(3)9(10)11(5)14/h13H,1-4H3.
What are the key properties of 1,3,5,6-tetramethyl-2H-isoindole-4,7-dione?
1,3,5,6-tetramethyl-2H-isoindole-4,7-dione has a molecular weight of 203.24 g/mol, XLogP of 2.35, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5,6-tetramethyl-2H-isoindole-4,7-dione is sourced from PubChem (CID 10608220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).