ethyl 3-nitro-4-(2,3,4,5,6-pentafluorophenyl)-1H-pyrrole-2-carboxylate

C13H7F5N2O4 — CID 135053633

IUPACethyl 3-nitro-4-(2,3,4,5,6-pentafluorophenyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(-c2c(F)c(F)c(F)c(F)c2F)c1[N+](=O)[O-]
InChIInChI=1S/C13H7F5N2O4/c1-2-24-13(21)11-12(20(22)23)4(3-19-11)5-6(14)8(16)10(18)9(17)7(5)15/h3,19H,2H2,1H3
InChIKeyQPNAVSUYPZJKSW-UHFFFAOYSA-N
MW350.20 g/mol
LogP3.46
Rot. Bonds4

About ethyl 3-nitro-4-(2,3,4,5,6-pentafluorophenyl)-1H-pyrrole-2-carboxylate

ethyl 3-nitro-4-(2,3,4,5,6-pentafluorophenyl)-1H-pyrrole-2-carboxylate (PubChem CID 135053633) has the molecular formula C13H7F5N2O4 and a molecular weight of 350.20 g/mol. Its IUPAC name is ethyl 3-nitro-4-(2,3,4,5,6-pentafluorophenyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-nitro-4-(2,3,4,5,6-pentafluorophenyl)-1H-pyrrole-2-carboxylate
PubChem CID135053633
Molecular FormulaC13H7F5N2O4
Molecular Weight350.20 g/mol
Exact Mass350.03
IUPAC Nameethyl 3-nitro-4-(2,3,4,5,6-pentafluorophenyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(-c2c(F)c(F)c(F)c(F)c2F)c1[N+](=O)[O-]
InChIInChI=1S/C13H7F5N2O4/c1-2-24-13(21)11-12(20(22)23)4(3-19-11)5-6(14)8(16)10(18)9(17)7(5)15/h3,19H,2H2,1H3
InChIKeyQPNAVSUYPZJKSW-UHFFFAOYSA-N
XLogP3.46
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-morpholin-4-yl-4-phenyl-1H-pyrrole-2-carboxylate
CID 3239963
methyl 3-amino-4-(2-fluorophenyl)-1H-pyrrole-2-carboxylate
CID 49815131
methyl 4-(2-methylphenyl)-3-(morpholin-4-yl)-1H-pyrrole-2-carboxylate
CID 21632873
4-(4-Fluorophenyl)-3-morpholin-4-yl-1H-pyrrol-2-carboxylic acid, ethyl ester
CID 533621
methyl 4-(4-fluorophenyl)-3-morpholin-4-yl-1H-pyrrole-2-carboxylate
CID 11822850
ethyl 4-nitro-3-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate
CID 135008315
ethyl 3-nitro-4-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate
CID 135008316
ethyl 4-nitro-3-(2,3,4,5,6-pentafluorophenyl)-1H-pyrrole-2-carboxylate
CID 135053632
Ethyl 4-methyl-3-(2-nitrophenyl)-1H-pyrrole-2-carboxylate
CID 15926189
Ethyl 4-(3-fluorophenyl)-1-methyl-3-(2,2,3,3-tetrafluoropropanoylamino)pyrrole-2-carboxylate
CID 46102247
methyl 3-amino-4-phenyl-1H-pyrrole-2-carboxylate
CID 49815133
ethyl 4-(3-fluorophenyl)-1-methyl-3-[[(E)-2-methylbut-2-enoyl]amino]pyrrole-2-carboxylate
CID 132456913

Frequently Asked Questions

What is the IUPAC name of ethyl 3-nitro-4-(2,3,4,5,6-pentafluorophenyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-nitro-4-(2,3,4,5,6-pentafluorophenyl)-1H-pyrrole-2-carboxylate (CID 135053633) is ethyl 3-nitro-4-(2,3,4,5,6-pentafluorophenyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-nitro-4-(2,3,4,5,6-pentafluorophenyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-nitro-4-(2,3,4,5,6-pentafluorophenyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]cc(-c2c(F)c(F)c(F)c(F)c2F)c1[N+](=O)[O-].
What is the InChIKey of ethyl 3-nitro-4-(2,3,4,5,6-pentafluorophenyl)-1H-pyrrole-2-carboxylate?
The InChIKey is QPNAVSUYPZJKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F5N2O4/c1-2-24-13(21)11-12(20(22)23)4(3-19-11)5-6(14)8(16)10(18)9(17)7(5)15/h3,19H,2H2,1H3.
What are the key properties of ethyl 3-nitro-4-(2,3,4,5,6-pentafluorophenyl)-1H-pyrrole-2-carboxylate?
ethyl 3-nitro-4-(2,3,4,5,6-pentafluorophenyl)-1H-pyrrole-2-carboxylate has a molecular weight of 350.20 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-nitro-4-(2,3,4,5,6-pentafluorophenyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 135053633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).