3-(aminomethyl)-5-methyl-2H-isoquinolin-1-one

C11H12N2O — CID 84618695

IUPAC3-(aminomethyl)-5-methyl-2H-isoquinolin-1-one
SMILESCc1cccc2c(=O)[nH]c(CN)cc12
InChIInChI=1S/C11H12N2O/c1-7-3-2-4-9-10(7)5-8(6-12)13-11(9)14/h2-5H,6,12H2,1H3,(H,13,14)
InChIKeyVNIJWVZHXCLXTM-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.30
Rot. Bonds1

About 3-(aminomethyl)-5-methyl-2H-isoquinolin-1-one

3-(aminomethyl)-5-methyl-2H-isoquinolin-1-one (PubChem CID 84618695) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 3-(aminomethyl)-5-methyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-5-methyl-2H-isoquinolin-1-one
PubChem CID84618695
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name3-(aminomethyl)-5-methyl-2H-isoquinolin-1-one
SMILESCc1cccc2c(=O)[nH]c(CN)cc12
InChIInChI=1S/C11H12N2O/c1-7-3-2-4-9-10(7)5-8(6-12)13-11(9)14/h2-5H,6,12H2,1H3,(H,13,14)
InChIKeyVNIJWVZHXCLXTM-UHFFFAOYSA-N
XLogP1.30
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-methyl-2H-isoquinolin-1-one?
The IUPAC name of 3-(aminomethyl)-5-methyl-2H-isoquinolin-1-one (CID 84618695) is 3-(aminomethyl)-5-methyl-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(aminomethyl)-5-methyl-2H-isoquinolin-1-one?
The canonical SMILES for 3-(aminomethyl)-5-methyl-2H-isoquinolin-1-one is Cc1cccc2c(=O)[nH]c(CN)cc12.
What is the InChIKey of 3-(aminomethyl)-5-methyl-2H-isoquinolin-1-one?
The InChIKey is VNIJWVZHXCLXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c1-7-3-2-4-9-10(7)5-8(6-12)13-11(9)14/h2-5H,6,12H2,1H3,(H,13,14).
What are the key properties of 3-(aminomethyl)-5-methyl-2H-isoquinolin-1-one?
3-(aminomethyl)-5-methyl-2H-isoquinolin-1-one has a molecular weight of 188.23 g/mol, XLogP of 1.30, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-methyl-2H-isoquinolin-1-one is sourced from PubChem (CID 84618695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).