6-(2-aminoethyl)-9-(3,4,5-tribromo-1H-pyrrol-2-yl)-2H-benzo[h]isoquinolin-1-one

C19H14Br3N3O — CID 57455485

IUPAC6-(2-aminoethyl)-9-(3,4,5-tribromo-1H-pyrrol-2-yl)-2H-benzo[h]isoquinolin-1-one
SMILESNCCc1cc2cc[nH]c(=O)c2c2cc(-c3[nH]c(Br)c(Br)c3Br)ccc12
InChIInChI=1S/C19H14Br3N3O/c20-15-16(21)18(22)25-17(15)11-1-2-12-9(3-5-23)7-10-4-6-24-19(26)14(10)13(12)8-11/h1-2,4,6-8,25H,3,5,23H2,(H,24,26)
InChIKeyJRDCQBMRUBJCMP-UHFFFAOYSA-N
MW540.05 g/mol
LogP5.47
Rot. Bonds3

About 6-(2-aminoethyl)-9-(3,4,5-tribromo-1H-pyrrol-2-yl)-2H-benzo[h]isoquinolin-1-one

6-(2-aminoethyl)-9-(3,4,5-tribromo-1H-pyrrol-2-yl)-2H-benzo[h]isoquinolin-1-one (PubChem CID 57455485) has the molecular formula C19H14Br3N3O and a molecular weight of 540.05 g/mol. Its IUPAC name is 6-(2-aminoethyl)-9-(3,4,5-tribromo-1H-pyrrol-2-yl)-2H-benzo[h]isoquinolin-1-one.

Molecular Properties

Compound Name6-(2-aminoethyl)-9-(3,4,5-tribromo-1H-pyrrol-2-yl)-2H-benzo[h]isoquinolin-1-one
PubChem CID57455485
Molecular FormulaC19H14Br3N3O
Molecular Weight540.05 g/mol
Exact Mass536.87
IUPAC Name6-(2-aminoethyl)-9-(3,4,5-tribromo-1H-pyrrol-2-yl)-2H-benzo[h]isoquinolin-1-one
SMILESNCCc1cc2cc[nH]c(=O)c2c2cc(-c3[nH]c(Br)c(Br)c3Br)ccc12
InChIInChI=1S/C19H14Br3N3O/c20-15-16(21)18(22)25-17(15)11-1-2-12-9(3-5-23)7-10-4-6-24-19(26)14(10)13(12)8-11/h1-2,4,6-8,25H,3,5,23H2,(H,24,26)
InChIKeyJRDCQBMRUBJCMP-UHFFFAOYSA-N
XLogP5.47
TPSA74.67 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.05
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-bromo-6-(hydroxymethyl)-2H-benzo[h]isoquinolin-1-one
CID 15982236
2-(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)acetic acid
CID 15982886
6-(aziridin-1-ylmethyl)-9-bromo-2H-benzo[h]isoquinolin-1-one
CID 57455474
9-bromo-6-(2-morpholin-4-ylethyl)-2H-benzo[h]isoquinolin-1-one
CID 57455516
9-bromo-6-[(3-fluoroazetidin-1-yl)methyl]-2H-benzo[h]isoquinolin-1-one
CID 15982485
(7Z,8E)-6-(2-aminoethyl)-7-[(Z)-but-2-enylidene]-8-ethylidene-2H-isoquinolin-1-one
CID 143393389
9-bromo-1-oxo-2H-benzo[h]isoquinoline-6-carbonitrile
CID 15981966
1-oxo-9-(1H-pyrrol-2-yl)-2H-benzo[h]isoquinoline-6-carbonitrile
CID 15981970
2-(6-bromo-1H-indol-5-yl)ethanamine
CID 82388495
6-(3-aminopropyl)-4-bromo-9-(1H-pyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one
CID 15982488
9-chloro-1-oxo-2H-benzo[h]isoquinoline-6-carbonitrile
CID 15981968
6-bromo-7,8-difluoro-2H-isoquinolin-1-one
CID 169118375

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethyl)-9-(3,4,5-tribromo-1H-pyrrol-2-yl)-2H-benzo[h]isoquinolin-1-one?
The IUPAC name of 6-(2-aminoethyl)-9-(3,4,5-tribromo-1H-pyrrol-2-yl)-2H-benzo[h]isoquinolin-1-one (CID 57455485) is 6-(2-aminoethyl)-9-(3,4,5-tribromo-1H-pyrrol-2-yl)-2H-benzo[h]isoquinolin-1-one.
What is the SMILES notation for 6-(2-aminoethyl)-9-(3,4,5-tribromo-1H-pyrrol-2-yl)-2H-benzo[h]isoquinolin-1-one?
The canonical SMILES for 6-(2-aminoethyl)-9-(3,4,5-tribromo-1H-pyrrol-2-yl)-2H-benzo[h]isoquinolin-1-one is NCCc1cc2cc[nH]c(=O)c2c2cc(-c3[nH]c(Br)c(Br)c3Br)ccc12.
What is the InChIKey of 6-(2-aminoethyl)-9-(3,4,5-tribromo-1H-pyrrol-2-yl)-2H-benzo[h]isoquinolin-1-one?
The InChIKey is JRDCQBMRUBJCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Br3N3O/c20-15-16(21)18(22)25-17(15)11-1-2-12-9(3-5-23)7-10-4-6-24-19(26)14(10)13(12)8-11/h1-2,4,6-8,25H,3,5,23H2,(H,24,26).
What are the key properties of 6-(2-aminoethyl)-9-(3,4,5-tribromo-1H-pyrrol-2-yl)-2H-benzo[h]isoquinolin-1-one?
6-(2-aminoethyl)-9-(3,4,5-tribromo-1H-pyrrol-2-yl)-2H-benzo[h]isoquinolin-1-one has a molecular weight of 540.05 g/mol, XLogP of 5.47, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethyl)-9-(3,4,5-tribromo-1H-pyrrol-2-yl)-2H-benzo[h]isoquinolin-1-one is sourced from PubChem (CID 57455485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).