Methyl N-[2-(2-methyl-6-nitro-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate

C₁₄H₁₃N₃O₇ — CID 11724485

About Methyl N-[2-(2-methyl-6-nitro-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate

Methyl N-[2-(2-methyl-6-nitro-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate (PubChem CID 11724485) has the molecular formula C₁₄H₁₃N₃O₇ and a molecular weight of 335.27 g/mol. Its IUPAC name is methyl N-[2-(2-methyl-6-nitro-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate.

Molecular Properties

• Compound Name: Methyl N-[2-(2-methyl-6-nitro-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate
• PubChem CID: 11724485
• Molecular Formula: C₁₄H₁₃N₃O₇
• Molecular Weight: 335.27 g/mol
• Exact Mass: 335.08
• IUPAC Name: methyl N-[2-(2-methyl-6-nitro-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate
• SMILES: COC(=O)NC(=O)CC1C(=O)N(C)C(=O)c2ccc([N+](=O)[O-])cc21
• InChI: InChI=1S/C14H13N3O7/c1-16-12(19)8-4-3-7(17(22)23)5-9(8)10(13(16)20)6-11(18)15-14(21)24-2/h3-5,10H,6H2,1-2H3,(H,15,18,21)
• InChIKey: HTELXKJIQZNNOT-UHFFFAOYSA-N
• XLogP: 0.56
• TPSA: 135.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	335.27
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl N-[2-(2-methyl-6-nitro-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate?

The IUPAC name of Methyl N-[2-(2-methyl-6-nitro-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate (CID 11724485) is methyl N-[2-(2-methyl-6-nitro-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate.

What is the SMILES notation for Methyl N-[2-(2-methyl-6-nitro-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate?

The canonical SMILES for Methyl N-[2-(2-methyl-6-nitro-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate is COC(=O)NC(=O)CC1C(=O)N(C)C(=O)c2ccc([N+](=O)[O-])cc21.

What is the InChIKey of Methyl N-[2-(2-methyl-6-nitro-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate?

The InChIKey is HTELXKJIQZNNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O7/c1-16-12(19)8-4-3-7(17(22)23)5-9(8)10(13(16)20)6-11(18)15-14(21)24-2/h3-5,10H,6H2,1-2H3,(H,15,18,21).

What are the key properties of Methyl N-[2-(2-methyl-6-nitro-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate?

Methyl N-[2-(2-methyl-6-nitro-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate has a molecular weight of 335.27 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl N-[2-(2-methyl-6-nitro-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate is sourced from PubChem (CID 11724485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11724485 — identifiers, structure, computed properties (public domain)

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