methyl 1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate

C21H20N2O4 — CID 57403124

IUPACmethyl 1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(Cc2ccccc2)c1C
InChIInChI=1S/C21H20N2O4/c1-14-19(17-9-11-18(12-10-17)23(25)26)20(21(24)27-3)15(2)22(14)13-16-7-5-4-6-8-16/h4-12H,13H2,1-3H3
InChIKeyLXWRILRNBOXLJS-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.52
Rot. Bonds5

About methyl 1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate

methyl 1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate (PubChem CID 57403124) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is methyl 1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
PubChem CID57403124
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Namemethyl 1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(Cc2ccccc2)c1C
InChIInChI=1S/C21H20N2O4/c1-14-19(17-9-11-18(12-10-17)23(25)26)20(21(24)27-3)15(2)22(14)13-16-7-5-4-6-8-16/h4-12H,13H2,1-3H3
InChIKeyLXWRILRNBOXLJS-UHFFFAOYSA-N
XLogP4.52
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate?
The IUPAC name of methyl 1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate (CID 57403124) is methyl 1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate is COC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(Cc2ccccc2)c1C.
What is the InChIKey of methyl 1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate?
The InChIKey is LXWRILRNBOXLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-14-19(17-9-11-18(12-10-17)23(25)26)20(21(24)27-3)15(2)22(14)13-16-7-5-4-6-8-16/h4-12H,13H2,1-3H3.
What are the key properties of methyl 1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate?
methyl 1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 57403124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).