6-bromo-2-[3-(dimethylamino)propyl]benzo[de]isoquinoline-1,3-dione

C17H17BrN2O2 — CID 2851029

IUPAC6-bromo-2-[3-(dimethylamino)propyl]benzo[de]isoquinoline-1,3-dione
SMILESCN(C)CCCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O
InChIInChI=1S/C17H17BrN2O2/c1-19(2)9-4-10-20-16(21)12-6-3-5-11-14(18)8-7-13(15(11)12)17(20)22/h3,5-8H,4,9-10H2,1-2H3
InChIKeyAHKXOJFLQCOBFD-UHFFFAOYSA-N
MW361.24 g/mol
LogP3.15
Rot. Bonds4

About 6-bromo-2-[3-(dimethylamino)propyl]benzo[de]isoquinoline-1,3-dione

6-bromo-2-[3-(dimethylamino)propyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 2851029) has the molecular formula C17H17BrN2O2 and a molecular weight of 361.24 g/mol. Its IUPAC name is 6-bromo-2-[3-(dimethylamino)propyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-bromo-2-[3-(dimethylamino)propyl]benzo[de]isoquinoline-1,3-dione
PubChem CID2851029
Molecular FormulaC17H17BrN2O2
Molecular Weight361.24 g/mol
Exact Mass360.05
IUPAC Name6-bromo-2-[3-(dimethylamino)propyl]benzo[de]isoquinoline-1,3-dione
SMILESCN(C)CCCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O
InChIInChI=1S/C17H17BrN2O2/c1-19(2)9-4-10-20-16(21)12-6-3-5-11-14(18)8-7-13(15(11)12)17(20)22/h3,5-8H,4,9-10H2,1-2H3
InChIKeyAHKXOJFLQCOBFD-UHFFFAOYSA-N
XLogP3.15
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[3-(dimethylamino)propyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-bromo-2-[3-(dimethylamino)propyl]benzo[de]isoquinoline-1,3-dione (CID 2851029) is 6-bromo-2-[3-(dimethylamino)propyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-bromo-2-[3-(dimethylamino)propyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-bromo-2-[3-(dimethylamino)propyl]benzo[de]isoquinoline-1,3-dione is CN(C)CCCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O.
What is the InChIKey of 6-bromo-2-[3-(dimethylamino)propyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is AHKXOJFLQCOBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O2/c1-19(2)9-4-10-20-16(21)12-6-3-5-11-14(18)8-7-13(15(11)12)17(20)22/h3,5-8H,4,9-10H2,1-2H3.
What are the key properties of 6-bromo-2-[3-(dimethylamino)propyl]benzo[de]isoquinoline-1,3-dione?
6-bromo-2-[3-(dimethylamino)propyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 361.24 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[3-(dimethylamino)propyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 2851029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).