9-bromo-6-[2-(methylamino)ethyl]-2H-benzo[h]isoquinolin-1-one

C16H15BrN2O — CID 15982889

IUPAC9-bromo-6-[2-(methylamino)ethyl]-2H-benzo[h]isoquinolin-1-one
SMILESCNCCc1cc2cc[nH]c(=O)c2c2cc(Br)ccc12
InChIInChI=1S/C16H15BrN2O/c1-18-6-4-10-8-11-5-7-19-16(20)15(11)14-9-12(17)2-3-13(10)14/h2-3,5,7-9,18H,4,6H2,1H3,(H,19,20)
InChIKeySMMDMUMQIRYROP-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.21
Rot. Bonds3

About 9-bromo-6-[2-(methylamino)ethyl]-2H-benzo[h]isoquinolin-1-one

9-bromo-6-[2-(methylamino)ethyl]-2H-benzo[h]isoquinolin-1-one (PubChem CID 15982889) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 9-bromo-6-[2-(methylamino)ethyl]-2H-benzo[h]isoquinolin-1-one.

Molecular Properties

Compound Name9-bromo-6-[2-(methylamino)ethyl]-2H-benzo[h]isoquinolin-1-one
PubChem CID15982889
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name9-bromo-6-[2-(methylamino)ethyl]-2H-benzo[h]isoquinolin-1-one
SMILESCNCCc1cc2cc[nH]c(=O)c2c2cc(Br)ccc12
InChIInChI=1S/C16H15BrN2O/c1-18-6-4-10-8-11-5-7-19-16(20)15(11)14-9-12(17)2-3-13(10)14/h2-3,5,7-9,18H,4,6H2,1H3,(H,19,20)
InChIKeySMMDMUMQIRYROP-UHFFFAOYSA-N
XLogP3.21
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6-(3-aminopropyl)benzo[h]isoquinolin-1(2H)-one
CID 44443516
N-(1-(3-bromobenzyl)piperidin-4-yl)-2-naphthamide
CID 16725931
N-(1-(4-bromobenzyl)piperidin-4-yl)-2-naphthamide
CID 44431481
9-Bromo-1-oxo-1,2-dihydrobenzo[h]isoquinoline-6-carbonitrile
CID 15981966
6-(3-aminopropyl)-9-bromobenzo[h]isoquinolin-1(2H)-one
CID 15982234
6-(2-aminoethyl)-9-bromobenzo[h]isoquinolin-1(2H)-one
CID 15982355
6-(3-Aminopropyl)-1-oxo-1,2-dihydrobenzo[h]isoquinoline-9-carbonitrile
CID 15982884
6-(3-Aminopropyl)-1-oxo-1,2-dihydrobenzo[h]isoquinoline-9-carboxamide
CID 15982885
9-bromo-6-(2-hydroxyethyl)benzo[h]isoquinolin-1(2H)-one
CID 15982887
9-Bromo-6-[2-(dimethylamino)ethyl]benzo[h]isoquinolin-1(2h)-one
CID 15983017
3-(9-Bromo-1-oxo-1,2-dihydrobenzo[h]isoquinolin-6-yl)propanenitrile
CID 44443512
9-(4-(aminomethyl)phenyl)-6-(3-aminopropyl)benzo[h]isoquinolin-1(2H)-one
CID 44443525

Frequently Asked Questions

What is the IUPAC name of 9-bromo-6-[2-(methylamino)ethyl]-2H-benzo[h]isoquinolin-1-one?
The IUPAC name of 9-bromo-6-[2-(methylamino)ethyl]-2H-benzo[h]isoquinolin-1-one (CID 15982889) is 9-bromo-6-[2-(methylamino)ethyl]-2H-benzo[h]isoquinolin-1-one.
What is the SMILES notation for 9-bromo-6-[2-(methylamino)ethyl]-2H-benzo[h]isoquinolin-1-one?
The canonical SMILES for 9-bromo-6-[2-(methylamino)ethyl]-2H-benzo[h]isoquinolin-1-one is CNCCc1cc2cc[nH]c(=O)c2c2cc(Br)ccc12.
What is the InChIKey of 9-bromo-6-[2-(methylamino)ethyl]-2H-benzo[h]isoquinolin-1-one?
The InChIKey is SMMDMUMQIRYROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c1-18-6-4-10-8-11-5-7-19-16(20)15(11)14-9-12(17)2-3-13(10)14/h2-3,5,7-9,18H,4,6H2,1H3,(H,19,20).
What are the key properties of 9-bromo-6-[2-(methylamino)ethyl]-2H-benzo[h]isoquinolin-1-one?
9-bromo-6-[2-(methylamino)ethyl]-2H-benzo[h]isoquinolin-1-one has a molecular weight of 331.21 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-6-[2-(methylamino)ethyl]-2H-benzo[h]isoquinolin-1-one is sourced from PubChem (CID 15982889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).