ethyl 6-bromo-1,3-dioxo-4H-isoquinoline-4-carboxylate

C12H10BrNO4 — CID 122483601

IUPACethyl 6-bromo-1,3-dioxo-4H-isoquinoline-4-carboxylate
SMILESCCOC(=O)C1C(=O)NC(=O)c2ccc(Br)cc21
InChIInChI=1S/C12H10BrNO4/c1-2-18-12(17)9-8-5-6(13)3-4-7(8)10(15)14-11(9)16/h3-5,9H,2H2,1H3,(H,14,15,16)
InChIKeyZSEKFRWZBPRKGQ-UHFFFAOYSA-N
MW312.12 g/mol
LogP1.37
Rot. Bonds2

About ethyl 6-bromo-1,3-dioxo-4H-isoquinoline-4-carboxylate

ethyl 6-bromo-1,3-dioxo-4H-isoquinoline-4-carboxylate (PubChem CID 122483601) has the molecular formula C12H10BrNO4 and a molecular weight of 312.12 g/mol. Its IUPAC name is ethyl 6-bromo-1,3-dioxo-4H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-1,3-dioxo-4H-isoquinoline-4-carboxylate
PubChem CID122483601
Molecular FormulaC12H10BrNO4
Molecular Weight312.12 g/mol
Exact Mass310.98
IUPAC Nameethyl 6-bromo-1,3-dioxo-4H-isoquinoline-4-carboxylate
SMILESCCOC(=O)C1C(=O)NC(=O)c2ccc(Br)cc21
InChIInChI=1S/C12H10BrNO4/c1-2-18-12(17)9-8-5-6(13)3-4-7(8)10(15)14-11(9)16/h3-5,9H,2H2,1H3,(H,14,15,16)
InChIKeyZSEKFRWZBPRKGQ-UHFFFAOYSA-N
XLogP1.37
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 6-bromo-1,3-dioxo-4H-isoquinoline-4-carboxylate 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 ethyl 6-bromo-1,3-dioxo-4H-isoquinoline-4-carboxylate?
The IUPAC name of ethyl 6-bromo-1,3-dioxo-4H-isoquinoline-4-carboxylate (CID 122483601) is ethyl 6-bromo-1,3-dioxo-4H-isoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 6-bromo-1,3-dioxo-4H-isoquinoline-4-carboxylate?
The canonical SMILES for ethyl 6-bromo-1,3-dioxo-4H-isoquinoline-4-carboxylate is CCOC(=O)C1C(=O)NC(=O)c2ccc(Br)cc21.
What is the InChIKey of ethyl 6-bromo-1,3-dioxo-4H-isoquinoline-4-carboxylate?
The InChIKey is ZSEKFRWZBPRKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO4/c1-2-18-12(17)9-8-5-6(13)3-4-7(8)10(15)14-11(9)16/h3-5,9H,2H2,1H3,(H,14,15,16).
What are the key properties of ethyl 6-bromo-1,3-dioxo-4H-isoquinoline-4-carboxylate?
ethyl 6-bromo-1,3-dioxo-4H-isoquinoline-4-carboxylate has a molecular weight of 312.12 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-1,3-dioxo-4H-isoquinoline-4-carboxylate is sourced from PubChem (CID 122483601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).