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

IUPACmethane;methyl 1-benzyl-5-bromopyrrole-2-carboxylate;methyl 1-benzyl-5-cyanopyrrole-2-carboxylate;methyl 5-bromo-1H-pyrrole-2-carboxylate;phenylmethanol
SMILESC.COC(=O)c1ccc(Br)[nH]1.COC(=O)c1ccc(Br)n1Cc1ccccc1.COC(=O)c1ccc(C#N)n1Cc1ccccc1.OCc1ccccc1
InChIInChI=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
InChIKeyOFTSNXVGLKJMHE-UHFFFAOYSA-N
MW862.62 g/mol
LogP8.66
Rot. Bonds8

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 Namemethane;methyl 1-benzyl-5-bromopyrrole-2-carboxylate;methyl 1-benzyl-5-cyanopyrrole-2-carboxylate;methyl 5-bromo-1H-pyrrole-2-carboxylate;phenylmethanol
PubChem CID159981035
Molecular FormulaC41H42Br2N4O7
Molecular Weight862.62 g/mol
Exact Mass860.14
IUPAC Namemethane;methyl 1-benzyl-5-bromopyrrole-2-carboxylate;methyl 1-benzyl-5-cyanopyrrole-2-carboxylate;methyl 5-bromo-1H-pyrrole-2-carboxylate;phenylmethanol
SMILESC.COC(=O)c1ccc(Br)[nH]1.COC(=O)c1ccc(Br)n1Cc1ccccc1.COC(=O)c1ccc(C#N)n1Cc1ccccc1.OCc1ccccc1
InChIInChI=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
InChIKeyOFTSNXVGLKJMHE-UHFFFAOYSA-N
XLogP8.66
TPSA148.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.62
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-(bromomethyl)-4-fluorobenzene;ethyl 1-[(4-fluorophenyl)methyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;1-[(4-fluorophenyl)methyl]pyrrole-2-carboxylic acid
CID 157088586
N-benzylaniline;5-[benzyl(phenyl)carbamoyl]-1-(cyclopropylmethyl)pyrrole-2-carboxylic acid;bromomethylcyclopropane;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 5-[benzyl(phenyl)carbamoyl]-1H-pyrrole-2-carboxylate;methane
CID 158201939
N-benzylaniline;5-[benzyl(phenyl)carbamoyl]-1-(cyclopropylmethyl)pyrrole-2-carboxylic acid;bromomethylcyclopropane;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 5-[benzyl(phenyl)carbamoyl]-1H-pyrrole-2-carboxylate
CID 163877502
methyl 1-benzyl-5-bromopyrrole-2-carboxylate;methyl 1-benzyl-5-cyanopyrrole-2-carboxylate;methyl 5-bromo-1H-pyrrole-2-carboxylate;phenylmethanol
CID 164071075

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).