2,5-dimethyl-1,3-dihydroisoindole;2,4-dimethyl-3H-isoindol-1-one;ethane

C26H42N2O — CID 172632332

IUPAC2,5-dimethyl-1,3-dihydroisoindole;2,4-dimethyl-3H-isoindol-1-one;ethane
SMILESCC.CC.CC.Cc1ccc2c(c1)CN(C)C2.Cc1cccc2c1CN(C)C2=O
InChIInChI=1S/C10H11NO.C10H13N.3C2H6/c1-7-4-3-5-8-9(7)6-11(2)10(8)12;1-8-3-4-9-6-11(2)7-10(9)5-8;3*1-2/h3-5H,6H2,1-2H3;3-5H,6-7H2,1-2H3;3*1-2H3
InChIKeyJBDWQPNDBFPYBR-UHFFFAOYSA-N
MW398.64 g/mol
LogP6.60
Rot. Bonds

About 2,5-dimethyl-1,3-dihydroisoindole;2,4-dimethyl-3H-isoindol-1-one;ethane

2,5-dimethyl-1,3-dihydroisoindole;2,4-dimethyl-3H-isoindol-1-one;ethane (PubChem CID 172632332) has the molecular formula C26H42N2O and a molecular weight of 398.64 g/mol. Its IUPAC name is 2,5-dimethyl-1,3-dihydroisoindole;2,4-dimethyl-3H-isoindol-1-one;ethane.

Molecular Properties

Compound Name2,5-dimethyl-1,3-dihydroisoindole;2,4-dimethyl-3H-isoindol-1-one;ethane
PubChem CID172632332
Molecular FormulaC26H42N2O
Molecular Weight398.64 g/mol
Exact Mass398.33
IUPAC Name2,5-dimethyl-1,3-dihydroisoindole;2,4-dimethyl-3H-isoindol-1-one;ethane
SMILESCC.CC.CC.Cc1ccc2c(c1)CN(C)C2.Cc1cccc2c1CN(C)C2=O
InChIInChI=1S/C10H11NO.C10H13N.3C2H6/c1-7-4-3-5-8-9(7)6-11(2)10(8)12;1-8-3-4-9-6-11(2)7-10(9)5-8;3*1-2/h3-5H,6H2,1-2H3;3-5H,6-7H2,1-2H3;3*1-2H3
InChIKeyJBDWQPNDBFPYBR-UHFFFAOYSA-N
XLogP6.60
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.64
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1,3-dihydroisoindole;2,4-dimethyl-3H-isoindol-1-one;ethane?
The IUPAC name of 2,5-dimethyl-1,3-dihydroisoindole;2,4-dimethyl-3H-isoindol-1-one;ethane (CID 172632332) is 2,5-dimethyl-1,3-dihydroisoindole;2,4-dimethyl-3H-isoindol-1-one;ethane.
What is the SMILES notation for 2,5-dimethyl-1,3-dihydroisoindole;2,4-dimethyl-3H-isoindol-1-one;ethane?
The canonical SMILES for 2,5-dimethyl-1,3-dihydroisoindole;2,4-dimethyl-3H-isoindol-1-one;ethane is CC.CC.CC.Cc1ccc2c(c1)CN(C)C2.Cc1cccc2c1CN(C)C2=O.
What is the InChIKey of 2,5-dimethyl-1,3-dihydroisoindole;2,4-dimethyl-3H-isoindol-1-one;ethane?
The InChIKey is JBDWQPNDBFPYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO.C10H13N.3C2H6/c1-7-4-3-5-8-9(7)6-11(2)10(8)12;1-8-3-4-9-6-11(2)7-10(9)5-8;3*1-2/h3-5H,6H2,1-2H3;3-5H,6-7H2,1-2H3;3*1-2H3.
What are the key properties of 2,5-dimethyl-1,3-dihydroisoindole;2,4-dimethyl-3H-isoindol-1-one;ethane?
2,5-dimethyl-1,3-dihydroisoindole;2,4-dimethyl-3H-isoindol-1-one;ethane has a molecular weight of 398.64 g/mol, XLogP of 6.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1,3-dihydroisoindole;2,4-dimethyl-3H-isoindol-1-one;ethane is sourced from PubChem (CID 172632332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).