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

C13H7F5N2O4 — CID 135053632

IUPACethyl 4-nitro-3-(2,3,4,5,6-pentafluorophenyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc([N+](=O)[O-])c1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H7F5N2O4/c1-2-24-13(21)12-5(4(3-19-12)20(22)23)6-7(14)9(16)11(18)10(17)8(6)15/h3,19H,2H2,1H3
InChIKeyJMXJGDQTZKGJBQ-UHFFFAOYSA-N
MW350.20 g/mol
LogP3.46
Rot. Bonds4

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

ethyl 4-nitro-3-(2,3,4,5,6-pentafluorophenyl)-1H-pyrrole-2-carboxylate (PubChem CID 135053632) has the molecular formula C13H7F5N2O4 and a molecular weight of 350.20 g/mol. Its IUPAC name is ethyl 4-nitro-3-(2,3,4,5,6-pentafluorophenyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-nitro-3-(2,3,4,5,6-pentafluorophenyl)-1H-pyrrole-2-carboxylate
PubChem CID135053632
Molecular FormulaC13H7F5N2O4
Molecular Weight350.20 g/mol
Exact Mass350.03
IUPAC Nameethyl 4-nitro-3-(2,3,4,5,6-pentafluorophenyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc([N+](=O)[O-])c1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H7F5N2O4/c1-2-24-13(21)12-5(4(3-19-12)20(22)23)6-7(14)9(16)11(18)10(17)8(6)15/h3,19H,2H2,1H3
InChIKeyJMXJGDQTZKGJBQ-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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-nitro-3-(2,3,4,5,6-pentafluorophenyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-nitro-3-(2,3,4,5,6-pentafluorophenyl)-1H-pyrrole-2-carboxylate (CID 135053632) is ethyl 4-nitro-3-(2,3,4,5,6-pentafluorophenyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-nitro-3-(2,3,4,5,6-pentafluorophenyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-nitro-3-(2,3,4,5,6-pentafluorophenyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]cc([N+](=O)[O-])c1-c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of ethyl 4-nitro-3-(2,3,4,5,6-pentafluorophenyl)-1H-pyrrole-2-carboxylate?
The InChIKey is JMXJGDQTZKGJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F5N2O4/c1-2-24-13(21)12-5(4(3-19-12)20(22)23)6-7(14)9(16)11(18)10(17)8(6)15/h3,19H,2H2,1H3.
What are the key properties of ethyl 4-nitro-3-(2,3,4,5,6-pentafluorophenyl)-1H-pyrrole-2-carboxylate?
ethyl 4-nitro-3-(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 4-nitro-3-(2,3,4,5,6-pentafluorophenyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 135053632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).