diethyl 3-(4-nitrophenyl)-1H-pyrrole-2,4-dicarboxylate

C16H16N2O6 — CID 134695151

IUPACdiethyl 3-(4-nitrophenyl)-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c[nH]c(C(=O)OCC)c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O6/c1-3-23-15(19)12-9-17-14(16(20)24-4-2)13(12)10-5-7-11(8-6-10)18(21)22/h5-9,17H,3-4H2,1-2H3
InChIKeyYRHMASXVZMECRA-UHFFFAOYSA-N
MW332.31 g/mol
LogP2.94
Rot. Bonds6

About diethyl 3-(4-nitrophenyl)-1H-pyrrole-2,4-dicarboxylate

diethyl 3-(4-nitrophenyl)-1H-pyrrole-2,4-dicarboxylate (PubChem CID 134695151) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is diethyl 3-(4-nitrophenyl)-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-(4-nitrophenyl)-1H-pyrrole-2,4-dicarboxylate
PubChem CID134695151
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Namediethyl 3-(4-nitrophenyl)-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c[nH]c(C(=O)OCC)c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O6/c1-3-23-15(19)12-9-17-14(16(20)24-4-2)13(12)10-5-7-11(8-6-10)18(21)22/h5-9,17H,3-4H2,1-2H3
InChIKeyYRHMASXVZMECRA-UHFFFAOYSA-N
XLogP2.94
TPSA111.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.94
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

diethyl 3-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2,4-dicarboxylate
CID 122228258
diethyl 5-nitro-2H-isoindole-1,7-dicarboxylate
CID 10733417
ethyl 4-chloro-3-(4-nitrophenyl)-1H-pyrazole-5-carboxylate
CID 626447
ethyl 8-(4-nitrophenyl)imidazo[1,2-a]pyridine-7-carboxylate
CID 76849694
ethyl 4-(3-chloro-4-nitrophenyl)-5-cyano-1H-pyrrole-3-carboxylate
CID 66787360
diethyl 5-(4-nitrophenyl)furan-2,3-dicarboxylate
CID 164671795
ethyl 3-hydroxy-5-methyl-2-(4-nitrophenyl)imidazole-4-carboxylate
CID 45157067
ethyl 2,5-bis(4-nitrophenyl)furan-3-carboxylate
CID 44632724
ethyl 3,4-bis(4-fluorophenyl)-1H-pyrrole-2-carboxylate
CID 14498216
ethyl 3-(3-acetyloxy-2-methylpropanoyl)-4-(4-nitrophenyl)-1H-pyrazole-5-carboxylate
CID 139229156
ethyl 2-(4-nitrobenzoyl)benzoate
CID 24722830
ethyl 5,8-dibromo-3-(4-nitrophenyl)naphthalene-2-carboxylate
CID 71507880

Frequently Asked Questions

What is the IUPAC name of diethyl 3-(4-nitrophenyl)-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of diethyl 3-(4-nitrophenyl)-1H-pyrrole-2,4-dicarboxylate (CID 134695151) is diethyl 3-(4-nitrophenyl)-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-(4-nitrophenyl)-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-(4-nitrophenyl)-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c[nH]c(C(=O)OCC)c1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of diethyl 3-(4-nitrophenyl)-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is YRHMASXVZMECRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6/c1-3-23-15(19)12-9-17-14(16(20)24-4-2)13(12)10-5-7-11(8-6-10)18(21)22/h5-9,17H,3-4H2,1-2H3.
What are the key properties of diethyl 3-(4-nitrophenyl)-1H-pyrrole-2,4-dicarboxylate?
diethyl 3-(4-nitrophenyl)-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 332.31 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-(4-nitrophenyl)-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 134695151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).