methyl 2-(4-bromophenyl)-4-oxo-2,3-dihydro-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

C14H12BrN3O3 — CID 134947790

About methyl 2-(4-bromophenyl)-4-oxo-2,3-dihydro-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

methyl 2-(4-bromophenyl)-4-oxo-2,3-dihydro-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 134947790) has the molecular formula C14H12BrN3O3 and a molecular weight of 350.17 g/mol. Its IUPAC name is methyl 2-(4-bromophenyl)-4-oxo-2,3-dihydro-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-(4-bromophenyl)-4-oxo-2,3-dihydro-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
• PubChem CID: 134947790
• Molecular Formula: C14H12BrN3O3
• Molecular Weight: 350.17 g/mol
• Exact Mass: 349.01
• IUPAC Name: methyl 2-(4-bromophenyl)-4-oxo-2,3-dihydro-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
• SMILES: COC(=O)c1cc2n(c1)NC(c1ccc(Br)cc1)NC2=O
• InChI: InChI=1S/C14H12BrN3O3/c1-21-14(20)9-6-11-13(19)16-12(17-18(11)7-9)8-2-4-10(15)5-3-8/h2-7,12,17H,1H3,(H,16,19)
• InChIKey: APAANSKFEFCIJZ-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 72.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.17
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromophenyl)-4-oxo-2,3-dihydro-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?

The IUPAC name of methyl 2-(4-bromophenyl)-4-oxo-2,3-dihydro-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 134947790) is methyl 2-(4-bromophenyl)-4-oxo-2,3-dihydro-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

What is the SMILES notation for methyl 2-(4-bromophenyl)-4-oxo-2,3-dihydro-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?

The canonical SMILES for methyl 2-(4-bromophenyl)-4-oxo-2,3-dihydro-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is COC(=O)c1cc2n(c1)NC(c1ccc(Br)cc1)NC2=O.

What is the InChIKey of methyl 2-(4-bromophenyl)-4-oxo-2,3-dihydro-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?

The InChIKey is APAANSKFEFCIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O3/c1-21-14(20)9-6-11-13(19)16-12(17-18(11)7-9)8-2-4-10(15)5-3-8/h2-7,12,17H,1H3,(H,16,19).

What are the key properties of methyl 2-(4-bromophenyl)-4-oxo-2,3-dihydro-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?

methyl 2-(4-bromophenyl)-4-oxo-2,3-dihydro-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 350.17 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(4-bromophenyl)-4-oxo-2,3-dihydro-1H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 134947790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).