ethyl 2,5-dimethyl-4-(4-nitrophenyl)-1H-pyrrole-3-carboxylate

C15H16N2O4 — CID 3435316

IUPACethyl 2,5-dimethyl-4-(4-nitrophenyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H16N2O4/c1-4-21-15(18)14-10(3)16-9(2)13(14)11-5-7-12(8-6-11)17(19)20/h5-8,16H,4H2,1-3H3
InChIKeyFJLLCFOEVGFGGY-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.38
Rot. Bonds4

About ethyl 2,5-dimethyl-4-(4-nitrophenyl)-1H-pyrrole-3-carboxylate

ethyl 2,5-dimethyl-4-(4-nitrophenyl)-1H-pyrrole-3-carboxylate (PubChem CID 3435316) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-(4-nitrophenyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-(4-nitrophenyl)-1H-pyrrole-3-carboxylate
PubChem CID3435316
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Nameethyl 2,5-dimethyl-4-(4-nitrophenyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H16N2O4/c1-4-21-15(18)14-10(3)16-9(2)13(14)11-5-7-12(8-6-11)17(19)20/h5-8,16H,4H2,1-3H3
InChIKeyFJLLCFOEVGFGGY-UHFFFAOYSA-N
XLogP3.38
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Vegf receptor 2 kinase inhibitor I
CID 6419834
methyl 2,5-dimethyl-4-(4-nitrophenyl)-1H-pyrrole-3-carboxylate
CID 691220
methyl 2,5-dimethyl-4-(3-nitrophenyl)-1H-pyrrole-3-carboxylate
CID 691295
Ethyl 2-methyl-4,5-diphenyl-1H-pyrrole-3-carboxylate
CID 253134
methyl 2,5-dimethyl-4-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 691293
ethyl 2,4-dimethyl-5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
CID 5354037
Ethyl 1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
CID 9929654
Ethyl 1,2,5-trimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
CID 23030191
Ethyl 1-(cyclohexylmethyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
CID 23030294
Ethyl 1-(benzenesulfonyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
CID 57390870
Ethyl 1-benzoyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
CID 57396151
Ethyl 2,5-dimethyl-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 57400425

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-(4-nitrophenyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-(4-nitrophenyl)-1H-pyrrole-3-carboxylate (CID 3435316) is ethyl 2,5-dimethyl-4-(4-nitrophenyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-(4-nitrophenyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-(4-nitrophenyl)-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2,5-dimethyl-4-(4-nitrophenyl)-1H-pyrrole-3-carboxylate?
The InChIKey is FJLLCFOEVGFGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-4-21-15(18)14-10(3)16-9(2)13(14)11-5-7-12(8-6-11)17(19)20/h5-8,16H,4H2,1-3H3.
What are the key properties of ethyl 2,5-dimethyl-4-(4-nitrophenyl)-1H-pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-4-(4-nitrophenyl)-1H-pyrrole-3-carboxylate has a molecular weight of 288.30 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-(4-nitrophenyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 3435316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).