3-amino-2-[(2-bromophenyl)methyl]isoquinolin-1-one

C16H13BrN2O — CID 61414104

IUPAC3-amino-2-[(2-bromophenyl)methyl]isoquinolin-1-one
SMILESNc1cc2ccccc2c(=O)n1Cc1ccccc1Br
InChIInChI=1S/C16H13BrN2O/c17-14-8-4-2-6-12(14)10-19-15(18)9-11-5-1-3-7-13(11)16(19)20/h1-9H,10,18H2
InChIKeyDCRXGUSUODAWNE-UHFFFAOYSA-N
MW329.20 g/mol
LogP3.39
Rot. Bonds2

About 3-amino-2-[(2-bromophenyl)methyl]isoquinolin-1-one

3-amino-2-[(2-bromophenyl)methyl]isoquinolin-1-one (PubChem CID 61414104) has the molecular formula C16H13BrN2O and a molecular weight of 329.20 g/mol. Its IUPAC name is 3-amino-2-[(2-bromophenyl)methyl]isoquinolin-1-one.

Molecular Properties

Compound Name3-amino-2-[(2-bromophenyl)methyl]isoquinolin-1-one
PubChem CID61414104
Molecular FormulaC16H13BrN2O
Molecular Weight329.20 g/mol
Exact Mass328.02
IUPAC Name3-amino-2-[(2-bromophenyl)methyl]isoquinolin-1-one
SMILESNc1cc2ccccc2c(=O)n1Cc1ccccc1Br
InChIInChI=1S/C16H13BrN2O/c17-14-8-4-2-6-12(14)10-19-15(18)9-11-5-1-3-7-13(11)16(19)20/h1-9H,10,18H2
InChIKeyDCRXGUSUODAWNE-UHFFFAOYSA-N
XLogP3.39
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(2-bromophenyl)methyl]isoquinolin-1-one?
The IUPAC name of 3-amino-2-[(2-bromophenyl)methyl]isoquinolin-1-one (CID 61414104) is 3-amino-2-[(2-bromophenyl)methyl]isoquinolin-1-one.
What is the SMILES notation for 3-amino-2-[(2-bromophenyl)methyl]isoquinolin-1-one?
The canonical SMILES for 3-amino-2-[(2-bromophenyl)methyl]isoquinolin-1-one is Nc1cc2ccccc2c(=O)n1Cc1ccccc1Br.
What is the InChIKey of 3-amino-2-[(2-bromophenyl)methyl]isoquinolin-1-one?
The InChIKey is DCRXGUSUODAWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O/c17-14-8-4-2-6-12(14)10-19-15(18)9-11-5-1-3-7-13(11)16(19)20/h1-9H,10,18H2.
What are the key properties of 3-amino-2-[(2-bromophenyl)methyl]isoquinolin-1-one?
3-amino-2-[(2-bromophenyl)methyl]isoquinolin-1-one has a molecular weight of 329.20 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(2-bromophenyl)methyl]isoquinolin-1-one is sourced from PubChem (CID 61414104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).