Methyl 2-(2-methoxycarbonyl-4-nitrophenyl)-5-methylbenzoate

C₁₇H₁₅NO₆ — CID 135023690

About Methyl 2-(2-methoxycarbonyl-4-nitrophenyl)-5-methylbenzoate

Methyl 2-(2-methoxycarbonyl-4-nitrophenyl)-5-methylbenzoate (PubChem CID 135023690) has the molecular formula C₁₇H₁₅NO₆ and a molecular weight of 329.31 g/mol. Its IUPAC name is methyl 2-(2-methoxycarbonyl-4-nitrophenyl)-5-methylbenzoate.

Molecular Properties

• Compound Name: Methyl 2-(2-methoxycarbonyl-4-nitrophenyl)-5-methylbenzoate
• PubChem CID: 135023690
• Molecular Formula: C₁₇H₁₅NO₆
• Molecular Weight: 329.31 g/mol
• Exact Mass: 329.09
• IUPAC Name: methyl 2-(2-methoxycarbonyl-4-nitrophenyl)-5-methylbenzoate
• SMILES: COC(=O)c1cc(C)ccc1-c1ccc([N+](=O)[O-])cc1C(=O)OC
• InChI: InChI=1S/C17H15NO6/c1-10-4-6-12(14(8-10)16(19)23-2)13-7-5-11(18(21)22)9-15(13)17(20)24-3/h4-9H,1-3H3
• InChIKey: KAECAXYDXMONHA-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 95.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.31
LogP ≤ 5	3.14
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-(2-methoxycarbonyl-4-nitrophenyl)-5-methylbenzoate?

The IUPAC name of Methyl 2-(2-methoxycarbonyl-4-nitrophenyl)-5-methylbenzoate (CID 135023690) is methyl 2-(2-methoxycarbonyl-4-nitrophenyl)-5-methylbenzoate.

What is the SMILES notation for Methyl 2-(2-methoxycarbonyl-4-nitrophenyl)-5-methylbenzoate?

The canonical SMILES for Methyl 2-(2-methoxycarbonyl-4-nitrophenyl)-5-methylbenzoate is COC(=O)c1cc(C)ccc1-c1ccc([N+](=O)[O-])cc1C(=O)OC.

What is the InChIKey of Methyl 2-(2-methoxycarbonyl-4-nitrophenyl)-5-methylbenzoate?

The InChIKey is KAECAXYDXMONHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO6/c1-10-4-6-12(14(8-10)16(19)23-2)13-7-5-11(18(21)22)9-15(13)17(20)24-3/h4-9H,1-3H3.

What are the key properties of Methyl 2-(2-methoxycarbonyl-4-nitrophenyl)-5-methylbenzoate?

Methyl 2-(2-methoxycarbonyl-4-nitrophenyl)-5-methylbenzoate has a molecular weight of 329.31 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-(2-methoxycarbonyl-4-nitrophenyl)-5-methylbenzoate is sourced from PubChem (CID 135023690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135023690 — identifiers, structure, computed properties (public domain)

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