7-(2-bromofuran-3-carbonyl)-2-methyl-4H-isoquinoline-1,3-dione

C15H10BrNO4 — CID 106851348

IUPAC7-(2-bromofuran-3-carbonyl)-2-methyl-4H-isoquinoline-1,3-dione
SMILESCN1C(=O)Cc2ccc(C(=O)c3ccoc3Br)cc2C1=O
InChIInChI=1S/C15H10BrNO4/c1-17-12(18)7-8-2-3-9(6-11(8)15(17)20)13(19)10-4-5-21-14(10)16/h2-6H,7H2,1H3
InChIKeyVZTZYTTXPSBIOM-UHFFFAOYSA-N
MW348.15 g/mol
LogP2.43
Rot. Bonds2

About 7-(2-bromofuran-3-carbonyl)-2-methyl-4H-isoquinoline-1,3-dione

7-(2-bromofuran-3-carbonyl)-2-methyl-4H-isoquinoline-1,3-dione (PubChem CID 106851348) has the molecular formula C15H10BrNO4 and a molecular weight of 348.15 g/mol. Its IUPAC name is 7-(2-bromofuran-3-carbonyl)-2-methyl-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name7-(2-bromofuran-3-carbonyl)-2-methyl-4H-isoquinoline-1,3-dione
PubChem CID106851348
Molecular FormulaC15H10BrNO4
Molecular Weight348.15 g/mol
Exact Mass346.98
IUPAC Name7-(2-bromofuran-3-carbonyl)-2-methyl-4H-isoquinoline-1,3-dione
SMILESCN1C(=O)Cc2ccc(C(=O)c3ccoc3Br)cc2C1=O
InChIInChI=1S/C15H10BrNO4/c1-17-12(18)7-8-2-3-9(6-11(8)15(17)20)13(19)10-4-5-21-14(10)16/h2-6H,7H2,1H3
InChIKeyVZTZYTTXPSBIOM-UHFFFAOYSA-N
XLogP2.43
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.15
LogP ≤ 52.43
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 7-(2-bromofuran-3-carbonyl)-2-methyl-4H-isoquinoline-1,3-dione?
The IUPAC name of 7-(2-bromofuran-3-carbonyl)-2-methyl-4H-isoquinoline-1,3-dione (CID 106851348) is 7-(2-bromofuran-3-carbonyl)-2-methyl-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 7-(2-bromofuran-3-carbonyl)-2-methyl-4H-isoquinoline-1,3-dione?
The canonical SMILES for 7-(2-bromofuran-3-carbonyl)-2-methyl-4H-isoquinoline-1,3-dione is CN1C(=O)Cc2ccc(C(=O)c3ccoc3Br)cc2C1=O.
What is the InChIKey of 7-(2-bromofuran-3-carbonyl)-2-methyl-4H-isoquinoline-1,3-dione?
The InChIKey is VZTZYTTXPSBIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO4/c1-17-12(18)7-8-2-3-9(6-11(8)15(17)20)13(19)10-4-5-21-14(10)16/h2-6H,7H2,1H3.
What are the key properties of 7-(2-bromofuran-3-carbonyl)-2-methyl-4H-isoquinoline-1,3-dione?
7-(2-bromofuran-3-carbonyl)-2-methyl-4H-isoquinoline-1,3-dione has a molecular weight of 348.15 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-bromofuran-3-carbonyl)-2-methyl-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 106851348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).