ethyl 3-(2-ethoxy-2-oxoethyl)-4-nitro-5-phenyl-1H-pyrrole-2-carboxylate

C17H18N2O6 — CID 102431762

IUPACethyl 3-(2-ethoxy-2-oxoethyl)-4-nitro-5-phenyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)[nH]c(-c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O6/c1-3-24-13(20)10-12-15(17(21)25-4-2)18-14(16(12)19(22)23)11-8-6-5-7-9-11/h5-9,18H,3-4,10H2,1-2H3
InChIKeyOQMSDSXDLDWPTO-UHFFFAOYSA-N
MW346.34 g/mol
LogP2.87
Rot. Bonds7

About ethyl 3-(2-ethoxy-2-oxoethyl)-4-nitro-5-phenyl-1H-pyrrole-2-carboxylate

ethyl 3-(2-ethoxy-2-oxoethyl)-4-nitro-5-phenyl-1H-pyrrole-2-carboxylate (PubChem CID 102431762) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is ethyl 3-(2-ethoxy-2-oxoethyl)-4-nitro-5-phenyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-ethoxy-2-oxoethyl)-4-nitro-5-phenyl-1H-pyrrole-2-carboxylate
PubChem CID102431762
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Nameethyl 3-(2-ethoxy-2-oxoethyl)-4-nitro-5-phenyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)[nH]c(-c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O6/c1-3-24-13(20)10-12-15(17(21)25-4-2)18-14(16(12)19(22)23)11-8-6-5-7-9-11/h5-9,18H,3-4,10H2,1-2H3
InChIKeyOQMSDSXDLDWPTO-UHFFFAOYSA-N
XLogP2.87
TPSA111.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.87
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 3-(2-ethoxy-2-oxoethyl)-1H-indole-2-carboxylate
CID 11821846
ethyl 2-(3,6-dimethyl-2-nitrophenyl)acetate
CID 134632764
ethyl 5-[4-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)phenyl]-3,4-diethyl-1H-pyrrole-2-carboxylate
CID 101267439
diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate
CID 11731481
ethyl 4-benzoyl-3,5-diphenyl-1H-pyrrole-2-carboxylate
CID 146163429
ethyl 2-amino-3-nitro-4,6-diphenylbenzoate
CID 53486536
ethyl 2-(7-nitro-2-phenyl-1H-indol-5-yl)acetate
CID 68635494
1-(2-methyl-4-nitro-5-phenyl-1H-pyrrol-3-yl)ethanone
CID 14616639
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
ethyl 2-(1-methyl-3-nitro-2-oxoquinolin-4-yl)acetate
CID 2785575
ethyl 3-(4-chlorophenyl)-4-methyl-5-phenyl-1H-pyrrole-2-carboxylate
CID 12910346
ethyl 2-(4-bromo-2-fluoro-3-nitrophenyl)acetate
CID 134633251

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-ethoxy-2-oxoethyl)-4-nitro-5-phenyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-(2-ethoxy-2-oxoethyl)-4-nitro-5-phenyl-1H-pyrrole-2-carboxylate (CID 102431762) is ethyl 3-(2-ethoxy-2-oxoethyl)-4-nitro-5-phenyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-(2-ethoxy-2-oxoethyl)-4-nitro-5-phenyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-(2-ethoxy-2-oxoethyl)-4-nitro-5-phenyl-1H-pyrrole-2-carboxylate is CCOC(=O)Cc1c(C(=O)OCC)[nH]c(-c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of ethyl 3-(2-ethoxy-2-oxoethyl)-4-nitro-5-phenyl-1H-pyrrole-2-carboxylate?
The InChIKey is OQMSDSXDLDWPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-3-24-13(20)10-12-15(17(21)25-4-2)18-14(16(12)19(22)23)11-8-6-5-7-9-11/h5-9,18H,3-4,10H2,1-2H3.
What are the key properties of ethyl 3-(2-ethoxy-2-oxoethyl)-4-nitro-5-phenyl-1H-pyrrole-2-carboxylate?
ethyl 3-(2-ethoxy-2-oxoethyl)-4-nitro-5-phenyl-1H-pyrrole-2-carboxylate has a molecular weight of 346.34 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-ethoxy-2-oxoethyl)-4-nitro-5-phenyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 102431762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).