Methyl 2,3-dimethyl-7-nitro-1-oxoisoquinoline-4-carboxylate

C₁₃H₁₂N₂O₅ — CID 102125046

About Methyl 2,3-dimethyl-7-nitro-1-oxoisoquinoline-4-carboxylate

Methyl 2,3-dimethyl-7-nitro-1-oxoisoquinoline-4-carboxylate (PubChem CID 102125046) has the molecular formula C₁₃H₁₂N₂O₅ and a molecular weight of 276.25 g/mol. Its IUPAC name is methyl 2,3-dimethyl-7-nitro-1-oxoisoquinoline-4-carboxylate.

Molecular Properties

• Compound Name: Methyl 2,3-dimethyl-7-nitro-1-oxoisoquinoline-4-carboxylate
• PubChem CID: 102125046
• Molecular Formula: C₁₃H₁₂N₂O₅
• Molecular Weight: 276.25 g/mol
• Exact Mass: 276.07
• IUPAC Name: methyl 2,3-dimethyl-7-nitro-1-oxoisoquinoline-4-carboxylate
• SMILES: COC(=O)c1c(C)n(C)c(=O)c2cc([N+](=O)[O-])ccc12
• InChI: InChI=1S/C13H12N2O5/c1-7-11(13(17)20-3)9-5-4-8(15(18)19)6-10(9)12(16)14(7)2/h4-6H,1-3H3
• InChIKey: HQOTXVGRRXCSFB-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 91.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	276.25
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl 2,3-dimethyl-7-nitro-1-oxoisoquinoline-4-carboxylate?

The IUPAC name of Methyl 2,3-dimethyl-7-nitro-1-oxoisoquinoline-4-carboxylate (CID 102125046) is methyl 2,3-dimethyl-7-nitro-1-oxoisoquinoline-4-carboxylate.

What is the SMILES notation for Methyl 2,3-dimethyl-7-nitro-1-oxoisoquinoline-4-carboxylate?

The canonical SMILES for Methyl 2,3-dimethyl-7-nitro-1-oxoisoquinoline-4-carboxylate is COC(=O)c1c(C)n(C)c(=O)c2cc([N+](=O)[O-])ccc12.

What is the InChIKey of Methyl 2,3-dimethyl-7-nitro-1-oxoisoquinoline-4-carboxylate?

The InChIKey is HQOTXVGRRXCSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-7-11(13(17)20-3)9-5-4-8(15(18)19)6-10(9)12(16)14(7)2/h4-6H,1-3H3.

What are the key properties of Methyl 2,3-dimethyl-7-nitro-1-oxoisoquinoline-4-carboxylate?

Methyl 2,3-dimethyl-7-nitro-1-oxoisoquinoline-4-carboxylate has a molecular weight of 276.25 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2,3-dimethyl-7-nitro-1-oxoisoquinoline-4-carboxylate is sourced from PubChem (CID 102125046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 102125046 — identifiers, structure, computed properties (public domain)

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