ethyl 3-nitro-4-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate

C14H11F3N2O5 — CID 135008316

IUPACethyl 3-nitro-4-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(-c2ccc(OC(F)(F)F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H11F3N2O5/c1-2-23-13(20)11-12(19(21)22)10(7-18-11)8-3-5-9(6-4-8)24-14(15,16)17/h3-7,18H,2H2,1H3
InChIKeyWTJGOQIWUYIGAV-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.67
Rot. Bonds5

About ethyl 3-nitro-4-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate

ethyl 3-nitro-4-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate (PubChem CID 135008316) has the molecular formula C14H11F3N2O5 and a molecular weight of 344.25 g/mol. Its IUPAC name is ethyl 3-nitro-4-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-nitro-4-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate
PubChem CID135008316
Molecular FormulaC14H11F3N2O5
Molecular Weight344.25 g/mol
Exact Mass344.06
IUPAC Nameethyl 3-nitro-4-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(-c2ccc(OC(F)(F)F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H11F3N2O5/c1-2-23-13(20)11-12(19(21)22)10(7-18-11)8-3-5-9(6-4-8)24-14(15,16)17/h3-7,18H,2H2,1H3
InChIKeyWTJGOQIWUYIGAV-UHFFFAOYSA-N
XLogP3.67
TPSA94.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-nitro-4-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-nitro-4-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate (CID 135008316) is ethyl 3-nitro-4-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-nitro-4-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-nitro-4-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]cc(-c2ccc(OC(F)(F)F)cc2)c1[N+](=O)[O-].
What is the InChIKey of ethyl 3-nitro-4-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate?
The InChIKey is WTJGOQIWUYIGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O5/c1-2-23-13(20)11-12(19(21)22)10(7-18-11)8-3-5-9(6-4-8)24-14(15,16)17/h3-7,18H,2H2,1H3.
What are the key properties of ethyl 3-nitro-4-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate?
ethyl 3-nitro-4-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate has a molecular weight of 344.25 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-nitro-4-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 135008316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).