Methane;methyl 1-benzyl-5-bromopyrrole-2-carboxylate;methyl 1-benzyl-5-cyanopyrrole-2-carboxylate;methyl 5-bromo-1H-pyrrole-2-carboxylate;phenylmethanol

C₄₁H₄₂Br₂N₄O₇ — CID 159981035

About Methane;methyl 1-benzyl-5-bromopyrrole-2-carboxylate;methyl 1-benzyl-5-cyanopyrrole-2-carboxylate;methyl 5-bromo-1H-pyrrole-2-carboxylate;phenylmethanol

Methane;methyl 1-benzyl-5-bromopyrrole-2-carboxylate;methyl 1-benzyl-5-cyanopyrrole-2-carboxylate;methyl 5-bromo-1H-pyrrole-2-carboxylate;phenylmethanol (PubChem CID 159981035) has the molecular formula C₄₁H₄₂Br₂N₄O₇ and a molecular weight of 862.62 g/mol. Its IUPAC name is methane;methyl 1-benzyl-5-bromopyrrole-2-carboxylate;methyl 1-benzyl-5-cyanopyrrole-2-carboxylate;methyl 5-bromo-1H-pyrrole-2-carboxylate;phenylmethanol.

Molecular Properties

• Compound Name: Methane;methyl 1-benzyl-5-bromopyrrole-2-carboxylate;methyl 1-benzyl-5-cyanopyrrole-2-carboxylate;methyl 5-bromo-1H-pyrrole-2-carboxylate;phenylmethanol
• PubChem CID: 159981035
• Molecular Formula: C₄₁H₄₂Br₂N₄O₇
• Molecular Weight: 862.62 g/mol
• Exact Mass: 860.14
• IUPAC Name: methane;methyl 1-benzyl-5-bromopyrrole-2-carboxylate;methyl 1-benzyl-5-cyanopyrrole-2-carboxylate;methyl 5-bromo-1H-pyrrole-2-carboxylate;phenylmethanol
• SMILES: C.COC(=O)c1ccc(Br)[nH]1.COC(=O)c1ccc(Br)n1Cc1ccccc1.COC(=O)c1ccc(C#N)n1Cc1ccccc1.OCc1ccccc1
• InChI: InChI=1S/C14H12N2O2.C13H12BrNO2.C7H8O.C6H6BrNO2.CH4/c1-18-14(17)13-8-7-12(9-15)16(13)10-11-5-3-2-4-6-11;1-17-13(16)11-7-8-12(14)15(11)9-10-5-3-2-4-6-10;8-6-7-4-2-1-3-5-7;1-10-6(9)4-2-3-5(7)8-4;/h2-8H,10H2,1H3;2-8H,9H2,1H3;1-5,8H,6H2;2-3,8H,1H3;1H4
• InChIKey: OFTSNXVGLKJMHE-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 148.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.62
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methane;methyl 1-benzyl-5-bromopyrrole-2-carboxylate;methyl 1-benzyl-5-cyanopyrrole-2-carboxylate;methyl 5-bromo-1H-pyrrole-2-carboxylate;phenylmethanol?

The IUPAC name of Methane;methyl 1-benzyl-5-bromopyrrole-2-carboxylate;methyl 1-benzyl-5-cyanopyrrole-2-carboxylate;methyl 5-bromo-1H-pyrrole-2-carboxylate;phenylmethanol (CID 159981035) is methane;methyl 1-benzyl-5-bromopyrrole-2-carboxylate;methyl 1-benzyl-5-cyanopyrrole-2-carboxylate;methyl 5-bromo-1H-pyrrole-2-carboxylate;phenylmethanol.

What is the SMILES notation for Methane;methyl 1-benzyl-5-bromopyrrole-2-carboxylate;methyl 1-benzyl-5-cyanopyrrole-2-carboxylate;methyl 5-bromo-1H-pyrrole-2-carboxylate;phenylmethanol?

The canonical SMILES for Methane;methyl 1-benzyl-5-bromopyrrole-2-carboxylate;methyl 1-benzyl-5-cyanopyrrole-2-carboxylate;methyl 5-bromo-1H-pyrrole-2-carboxylate;phenylmethanol is C.COC(=O)c1ccc(Br)[nH]1.COC(=O)c1ccc(Br)n1Cc1ccccc1.COC(=O)c1ccc(C#N)n1Cc1ccccc1.OCc1ccccc1.

What is the InChIKey of Methane;methyl 1-benzyl-5-bromopyrrole-2-carboxylate;methyl 1-benzyl-5-cyanopyrrole-2-carboxylate;methyl 5-bromo-1H-pyrrole-2-carboxylate;phenylmethanol?

The InChIKey is OFTSNXVGLKJMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2.C13H12BrNO2.C7H8O.C6H6BrNO2.CH4/c1-18-14(17)13-8-7-12(9-15)16(13)10-11-5-3-2-4-6-11;1-17-13(16)11-7-8-12(14)15(11)9-10-5-3-2-4-6-10;8-6-7-4-2-1-3-5-7;1-10-6(9)4-2-3-5(7)8-4;/h2-8H,10H2,1H3;2-8H,9H2,1H3;1-5,8H,6H2;2-3,8H,1H3;1H4.

What are the key properties of Methane;methyl 1-benzyl-5-bromopyrrole-2-carboxylate;methyl 1-benzyl-5-cyanopyrrole-2-carboxylate;methyl 5-bromo-1H-pyrrole-2-carboxylate;phenylmethanol?

Methane;methyl 1-benzyl-5-bromopyrrole-2-carboxylate;methyl 1-benzyl-5-cyanopyrrole-2-carboxylate;methyl 5-bromo-1H-pyrrole-2-carboxylate;phenylmethanol has a molecular weight of 862.62 g/mol, XLogP of 8.66, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Methane;methyl 1-benzyl-5-bromopyrrole-2-carboxylate;methyl 1-benzyl-5-cyanopyrrole-2-carboxylate;methyl 5-bromo-1H-pyrrole-2-carboxylate;phenylmethanol is sourced from PubChem (CID 159981035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159981035 — identifiers, structure, computed properties (public domain)

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