3-(aminomethyl)-6-chloro-2H-isoquinolin-1-one

C10H9ClN2O — CID 84621191

IUPAC3-(aminomethyl)-6-chloro-2H-isoquinolin-1-one
SMILESNCc1cc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C10H9ClN2O/c11-7-1-2-9-6(3-7)4-8(5-12)13-10(9)14/h1-4H,5,12H2,(H,13,14)
InChIKeyFOSGVYFAWUWROK-UHFFFAOYSA-N
MW208.65 g/mol
LogP1.64
Rot. Bonds1

About 3-(aminomethyl)-6-chloro-2H-isoquinolin-1-one

3-(aminomethyl)-6-chloro-2H-isoquinolin-1-one (PubChem CID 84621191) has the molecular formula C10H9ClN2O and a molecular weight of 208.65 g/mol. Its IUPAC name is 3-(aminomethyl)-6-chloro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-6-chloro-2H-isoquinolin-1-one
PubChem CID84621191
Molecular FormulaC10H9ClN2O
Molecular Weight208.65 g/mol
Exact Mass208.04
IUPAC Name3-(aminomethyl)-6-chloro-2H-isoquinolin-1-one
SMILESNCc1cc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C10H9ClN2O/c11-7-1-2-9-6(3-7)4-8(5-12)13-10(9)14/h1-4H,5,12H2,(H,13,14)
InChIKeyFOSGVYFAWUWROK-UHFFFAOYSA-N
XLogP1.64
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.65
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-6-chloro-2H-isoquinolin-1-one?
The IUPAC name of 3-(aminomethyl)-6-chloro-2H-isoquinolin-1-one (CID 84621191) is 3-(aminomethyl)-6-chloro-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(aminomethyl)-6-chloro-2H-isoquinolin-1-one?
The canonical SMILES for 3-(aminomethyl)-6-chloro-2H-isoquinolin-1-one is NCc1cc2cc(Cl)ccc2c(=O)[nH]1.
What is the InChIKey of 3-(aminomethyl)-6-chloro-2H-isoquinolin-1-one?
The InChIKey is FOSGVYFAWUWROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O/c11-7-1-2-9-6(3-7)4-8(5-12)13-10(9)14/h1-4H,5,12H2,(H,13,14).
What are the key properties of 3-(aminomethyl)-6-chloro-2H-isoquinolin-1-one?
3-(aminomethyl)-6-chloro-2H-isoquinolin-1-one has a molecular weight of 208.65 g/mol, XLogP of 1.64, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-6-chloro-2H-isoquinolin-1-one is sourced from PubChem (CID 84621191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).