ethyl 1,3,5-trimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate

C17H19N3O5 — CID 43953979

IUPACethyl 1,3,5-trimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)Nc2ccccc2[N+](=O)[O-])c(C)n1C
InChIInChI=1S/C17H19N3O5/c1-5-25-17(22)15-10(2)14(11(3)19(15)4)16(21)18-12-8-6-7-9-13(12)20(23)24/h6-9H,5H2,1-4H3,(H,18,21)
InChIKeyRBYGNBLLUPUSLN-UHFFFAOYSA-N
MW345.36 g/mol
LogP2.98
Rot. Bonds5

About ethyl 1,3,5-trimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate

ethyl 1,3,5-trimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate (PubChem CID 43953979) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is ethyl 1,3,5-trimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,3,5-trimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate
PubChem CID43953979
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Nameethyl 1,3,5-trimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)Nc2ccccc2[N+](=O)[O-])c(C)n1C
InChIInChI=1S/C17H19N3O5/c1-5-25-17(22)15-10(2)14(11(3)19(15)4)16(21)18-12-8-6-7-9-13(12)20(23)24/h6-9H,5H2,1-4H3,(H,18,21)
InChIKeyRBYGNBLLUPUSLN-UHFFFAOYSA-N
XLogP2.98
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

ethyl 1-benzyl-3,5-dimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate
CID 43954546
ethyl 4-[(2-ethylphenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 43953974
ethyl 4-[(2,4-dimethylphenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 7117186
ethyl 4-[(2,4-difluorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 43954005
ethyl 4-[(4-ethylphenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 4165372
ethyl 1-benzyl-3,5-dimethyl-4-[(2-methyl-5-nitrophenyl)carbamoyl]pyrrole-2-carboxylate
CID 43954604
ethyl 4-[(3-chlorophenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 4168784
ethyl 1,4-dimethyl-3-(2-nitroanilino)pyrrole-2-carboxylate
CID 20515465
1,5-dimethyl-4-nitro-N-(2-nitrophenyl)pyrazole-3-carboxamide
CID 19266528
1-ethoxy-3-(2-nitrophenyl)urea
CID 5118633
ethyl 1,3,5-trimethyl-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamoyl]pyrrole-2-carboxylate
CID 43953993
2-O-ethyl 4-O-[2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198820

Frequently Asked Questions

What is the IUPAC name of ethyl 1,3,5-trimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1,3,5-trimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate (CID 43953979) is ethyl 1,3,5-trimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1,3,5-trimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1,3,5-trimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)Nc2ccccc2[N+](=O)[O-])c(C)n1C.
What is the InChIKey of ethyl 1,3,5-trimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate?
The InChIKey is RBYGNBLLUPUSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-5-25-17(22)15-10(2)14(11(3)19(15)4)16(21)18-12-8-6-7-9-13(12)20(23)24/h6-9H,5H2,1-4H3,(H,18,21).
What are the key properties of ethyl 1,3,5-trimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate?
ethyl 1,3,5-trimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate has a molecular weight of 345.36 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3,5-trimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate is sourced from PubChem (CID 43953979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).