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

C14H11F3N2O5 — CID 135008315

IUPACethyl 4-nitro-3-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc([N+](=O)[O-])c1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H11F3N2O5/c1-2-23-13(20)12-11(10(7-18-12)19(21)22)8-3-5-9(6-4-8)24-14(15,16)17/h3-7,18H,2H2,1H3
InChIKeyVAJJRHRTDTYNFM-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.67
Rot. Bonds5

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

ethyl 4-nitro-3-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate (PubChem CID 135008315) has the molecular formula C14H11F3N2O5 and a molecular weight of 344.25 g/mol. Its IUPAC name is ethyl 4-nitro-3-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-nitro-3-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate
PubChem CID135008315
Molecular FormulaC14H11F3N2O5
Molecular Weight344.25 g/mol
Exact Mass344.06
IUPAC Nameethyl 4-nitro-3-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc([N+](=O)[O-])c1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H11F3N2O5/c1-2-23-13(20)12-11(10(7-18-12)19(21)22)8-3-5-9(6-4-8)24-14(15,16)17/h3-7,18H,2H2,1H3
InChIKeyVAJJRHRTDTYNFM-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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Related Compounds

Ethyl 3,4-bis(4-methoxyphenyl)pyrrole-2-carboxylate
CID 10784117
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 3-nitro-4-(2,3,4,5,6-pentafluorophenyl)-1H-pyrrole-2-carboxylate
CID 135053633
Ethyl 1-benzyl-4-(4-methoxyphenyl)-3-(2,2,3,3-tetrafluoropropanamido)-1H-pyrrole-2-carboxylate
CID 46102242
Ethyl 3-[4-(3,5-difluorophenoxy)phenyl]-4-isocyano-1-methylpyrrole-2-carboxylate
CID 57974860
Ethyl 3-[4-[(2-fluorophenyl)methoxy]phenyl]-4-isocyano-1-methylpyrrole-2-carboxylate
CID 57975032
Ethyl 3-[4-(4-fluorophenoxy)phenyl]-4-isocyano-1-methylpyrrole-2-carboxylate
CID 57975311
Ethyl 3-[4-(3-fluorophenoxy)phenyl]-4-isocyano-1-methylpyrrole-2-carboxylate
CID 57975408
Ethyl 1-methyl-4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pyrrole-2-carboxylate
CID 90292042
ethyl 4-(2,3-difluoro-4-hexoxyphenyl)-3-fluoro-1H-pyrrole-2-carboxylate
CID 155367680
ethyl 3-fluoro-4-(4-nonoxyphenyl)-1H-pyrrole-2-carboxylate
CID 155367687

Frequently Asked Questions

What is the IUPAC name of ethyl 4-nitro-3-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-nitro-3-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate (CID 135008315) is ethyl 4-nitro-3-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-nitro-3-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-nitro-3-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]cc([N+](=O)[O-])c1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of ethyl 4-nitro-3-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate?
The InChIKey is VAJJRHRTDTYNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O5/c1-2-23-13(20)12-11(10(7-18-12)19(21)22)8-3-5-9(6-4-8)24-14(15,16)17/h3-7,18H,2H2,1H3.
What are the key properties of ethyl 4-nitro-3-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate?
ethyl 4-nitro-3-[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 4-nitro-3-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 135008315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).