4,6-dibromo-1,3-dioxo-7-propyl-2-benzofuran-5-carboxylic acid

C12H8Br2O5 — CID 54278372

IUPAC4,6-dibromo-1,3-dioxo-7-propyl-2-benzofuran-5-carboxylic acid
SMILESCCCc1c(Br)c(C(=O)O)c(Br)c2c1C(=O)OC2=O
InChIInChI=1S/C12H8Br2O5/c1-2-3-4-5-6(12(18)19-11(5)17)9(14)7(8(4)13)10(15)16/h2-3H2,1H3,(H,15,16)
InChIKeyRPAMGQCLVFACLR-UHFFFAOYSA-N
MW392.00 g/mol
LogP3.17
Rot. Bonds3

About 4,6-dibromo-1,3-dioxo-7-propyl-2-benzofuran-5-carboxylic acid

4,6-dibromo-1,3-dioxo-7-propyl-2-benzofuran-5-carboxylic acid (PubChem CID 54278372) has the molecular formula C12H8Br2O5 and a molecular weight of 392.00 g/mol. Its IUPAC name is 4,6-dibromo-1,3-dioxo-7-propyl-2-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name4,6-dibromo-1,3-dioxo-7-propyl-2-benzofuran-5-carboxylic acid
PubChem CID54278372
Molecular FormulaC12H8Br2O5
Molecular Weight392.00 g/mol
Exact Mass389.87
IUPAC Name4,6-dibromo-1,3-dioxo-7-propyl-2-benzofuran-5-carboxylic acid
SMILESCCCc1c(Br)c(C(=O)O)c(Br)c2c1C(=O)OC2=O
InChIInChI=1S/C12H8Br2O5/c1-2-3-4-5-6(12(18)19-11(5)17)9(14)7(8(4)13)10(15)16/h2-3H2,1H3,(H,15,16)
InChIKeyRPAMGQCLVFACLR-UHFFFAOYSA-N
XLogP3.17
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.00
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4,6-dibromo-1,3-dioxo-7-propyl-2-benzofuran-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,6-dibromo-1,3-dioxo-7-propyl-2-benzofuran-5-carboxylic acid?
The IUPAC name of 4,6-dibromo-1,3-dioxo-7-propyl-2-benzofuran-5-carboxylic acid (CID 54278372) is 4,6-dibromo-1,3-dioxo-7-propyl-2-benzofuran-5-carboxylic acid.
What is the SMILES notation for 4,6-dibromo-1,3-dioxo-7-propyl-2-benzofuran-5-carboxylic acid?
The canonical SMILES for 4,6-dibromo-1,3-dioxo-7-propyl-2-benzofuran-5-carboxylic acid is CCCc1c(Br)c(C(=O)O)c(Br)c2c1C(=O)OC2=O.
What is the InChIKey of 4,6-dibromo-1,3-dioxo-7-propyl-2-benzofuran-5-carboxylic acid?
The InChIKey is RPAMGQCLVFACLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2O5/c1-2-3-4-5-6(12(18)19-11(5)17)9(14)7(8(4)13)10(15)16/h2-3H2,1H3,(H,15,16).
What are the key properties of 4,6-dibromo-1,3-dioxo-7-propyl-2-benzofuran-5-carboxylic acid?
4,6-dibromo-1,3-dioxo-7-propyl-2-benzofuran-5-carboxylic acid has a molecular weight of 392.00 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dibromo-1,3-dioxo-7-propyl-2-benzofuran-5-carboxylic acid is sourced from PubChem (CID 54278372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).