6-bromo-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione

C18H14BrN3O2 — CID 1108212

IUPAC6-bromo-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione
SMILESCc1nn(C)c(C)c1N1C(=O)c2cccc3c(Br)ccc(c23)C1=O
InChIInChI=1S/C18H14BrN3O2/c1-9-16(10(2)21(3)20-9)22-17(23)12-6-4-5-11-14(19)8-7-13(15(11)12)18(22)24/h4-8H,1-3H3
InChIKeyJMLNXNGLKMEXFL-UHFFFAOYSA-N
MW384.23 g/mol
LogP3.75
Rot. Bonds1

About 6-bromo-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione

6-bromo-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 1108212) has the molecular formula C18H14BrN3O2 and a molecular weight of 384.23 g/mol. Its IUPAC name is 6-bromo-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-bromo-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione
PubChem CID1108212
Molecular FormulaC18H14BrN3O2
Molecular Weight384.23 g/mol
Exact Mass383.03
IUPAC Name6-bromo-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione
SMILESCc1nn(C)c(C)c1N1C(=O)c2cccc3c(Br)ccc(c23)C1=O
InChIInChI=1S/C18H14BrN3O2/c1-9-16(10(2)21(3)20-9)22-17(23)12-6-4-5-11-14(19)8-7-13(15(11)12)18(22)24/h4-8H,1-3H3
InChIKeyJMLNXNGLKMEXFL-UHFFFAOYSA-N
XLogP3.75
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-bromo-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione (CID 1108212) is 6-bromo-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-bromo-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-bromo-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione is Cc1nn(C)c(C)c1N1C(=O)c2cccc3c(Br)ccc(c23)C1=O.
What is the InChIKey of 6-bromo-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is JMLNXNGLKMEXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O2/c1-9-16(10(2)21(3)20-9)22-17(23)12-6-4-5-11-14(19)8-7-13(15(11)12)18(22)24/h4-8H,1-3H3.
What are the key properties of 6-bromo-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione?
6-bromo-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 384.23 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 1108212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).