6-(aminomethyl)-2-methyl-3H-isoindol-1-one

C10H12N2O — CID 83816625

IUPAC6-(aminomethyl)-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2ccc(CN)cc2C1=O
InChIInChI=1S/C10H12N2O/c1-12-6-8-3-2-7(5-11)4-9(8)10(12)13/h2-4H,5-6,11H2,1H3
InChIKeyAYNLUTRSEXXTOK-UHFFFAOYSA-N
MW176.22 g/mol
LogP0.73
Rot. Bonds1

About 6-(aminomethyl)-2-methyl-3H-isoindol-1-one

6-(aminomethyl)-2-methyl-3H-isoindol-1-one (PubChem CID 83816625) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 6-(aminomethyl)-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name6-(aminomethyl)-2-methyl-3H-isoindol-1-one
PubChem CID83816625
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name6-(aminomethyl)-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2ccc(CN)cc2C1=O
InChIInChI=1S/C10H12N2O/c1-12-6-8-3-2-7(5-11)4-9(8)10(12)13/h2-4H,5-6,11H2,1H3
InChIKeyAYNLUTRSEXXTOK-UHFFFAOYSA-N
XLogP0.73
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-2-methyl-3H-isoindol-1-one?
The IUPAC name of 6-(aminomethyl)-2-methyl-3H-isoindol-1-one (CID 83816625) is 6-(aminomethyl)-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 6-(aminomethyl)-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 6-(aminomethyl)-2-methyl-3H-isoindol-1-one is CN1Cc2ccc(CN)cc2C1=O.
What is the InChIKey of 6-(aminomethyl)-2-methyl-3H-isoindol-1-one?
The InChIKey is AYNLUTRSEXXTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-12-6-8-3-2-7(5-11)4-9(8)10(12)13/h2-4H,5-6,11H2,1H3.
What are the key properties of 6-(aminomethyl)-2-methyl-3H-isoindol-1-one?
6-(aminomethyl)-2-methyl-3H-isoindol-1-one has a molecular weight of 176.22 g/mol, XLogP of 0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 83816625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).