6-amino-7-bromo-2-propan-2-ylbenzo[de]isoquinoline-1,3-dione

C15H13BrN2O2 — CID 164662963

IUPAC6-amino-7-bromo-2-propan-2-ylbenzo[de]isoquinoline-1,3-dione
SMILESCC(C)N1C(=O)c2ccc(N)c3c(Br)ccc(c23)C1=O
InChIInChI=1S/C15H13BrN2O2/c1-7(2)18-14(19)8-3-5-10(16)13-11(17)6-4-9(12(8)13)15(18)20/h3-7H,17H2,1-2H3
InChIKeyMCCKOAFBJPFNPS-UHFFFAOYSA-N
MW333.19 g/mol
LogP3.19
Rot. Bonds1

About 6-amino-7-bromo-2-propan-2-ylbenzo[de]isoquinoline-1,3-dione

6-amino-7-bromo-2-propan-2-ylbenzo[de]isoquinoline-1,3-dione (PubChem CID 164662963) has the molecular formula C15H13BrN2O2 and a molecular weight of 333.19 g/mol. Its IUPAC name is 6-amino-7-bromo-2-propan-2-ylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-amino-7-bromo-2-propan-2-ylbenzo[de]isoquinoline-1,3-dione
PubChem CID164662963
Molecular FormulaC15H13BrN2O2
Molecular Weight333.19 g/mol
Exact Mass332.02
IUPAC Name6-amino-7-bromo-2-propan-2-ylbenzo[de]isoquinoline-1,3-dione
SMILESCC(C)N1C(=O)c2ccc(N)c3c(Br)ccc(c23)C1=O
InChIInChI=1S/C15H13BrN2O2/c1-7(2)18-14(19)8-3-5-10(16)13-11(17)6-4-9(12(8)13)15(18)20/h3-7H,17H2,1-2H3
InChIKeyMCCKOAFBJPFNPS-UHFFFAOYSA-N
XLogP3.19
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-7-bromo-2-propan-2-ylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-amino-7-bromo-2-propan-2-ylbenzo[de]isoquinoline-1,3-dione (CID 164662963) is 6-amino-7-bromo-2-propan-2-ylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-amino-7-bromo-2-propan-2-ylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-amino-7-bromo-2-propan-2-ylbenzo[de]isoquinoline-1,3-dione is CC(C)N1C(=O)c2ccc(N)c3c(Br)ccc(c23)C1=O.
What is the InChIKey of 6-amino-7-bromo-2-propan-2-ylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is MCCKOAFBJPFNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2/c1-7(2)18-14(19)8-3-5-10(16)13-11(17)6-4-9(12(8)13)15(18)20/h3-7H,17H2,1-2H3.
What are the key properties of 6-amino-7-bromo-2-propan-2-ylbenzo[de]isoquinoline-1,3-dione?
6-amino-7-bromo-2-propan-2-ylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 333.19 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-bromo-2-propan-2-ylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 164662963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).