methyl 1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate

C13H9F3N2O4 — CID 69085055

IUPACmethyl 1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1-c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C13H9F3N2O4/c1-22-12(19)11-3-2-6-17(11)10-5-4-8(18(20)21)7-9(10)13(14,15)16/h2-7H,1H3
InChIKeyATPYUFJCCBDVBW-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.19
Rot. Bonds3

About methyl 1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate

methyl 1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate (PubChem CID 69085055) has the molecular formula C13H9F3N2O4 and a molecular weight of 314.22 g/mol. Its IUPAC name is methyl 1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
PubChem CID69085055
Molecular FormulaC13H9F3N2O4
Molecular Weight314.22 g/mol
Exact Mass314.05
IUPAC Namemethyl 1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1-c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C13H9F3N2O4/c1-22-12(19)11-3-2-6-17(11)10-5-4-8(18(20)21)7-9(10)13(14,15)16/h2-7H,1H3
InChIKeyATPYUFJCCBDVBW-UHFFFAOYSA-N
XLogP3.19
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.19
H-Bond Donors ≤ 50
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

methyl 5-nitro-2,3-bis(trifluoromethyl)benzoate
CID 134649515
[4-nitro-2-(trifluoromethyl)phenyl]boronic acid
CID 15541255
tert-butyl N-[4-nitro-2-(trifluoromethyl)phenoxy]carbamate
CID 58863505
2,2,2-trifluoro-1-[1-(4-methyl-2-nitrophenyl)pyrrol-2-yl]ethanone
CID 2742071
2,2,2-trifluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 18543314
dimethyl (E)-2-[4-nitro-2-(trifluoromethyl)anilino]but-2-enedioate
CID 168565889
2-[4-nitro-2-(trifluoromethyl)anilino]propanamide
CID 54935716
methyl 5-nitro-2-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]benzoate
CID 167343145
methyl 2-tert-butyl-5-nitrobenzoate
CID 20815738
tert-butyl formate;3,5-dimethyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperazine
CID 174586622
(2R)-2-chloro-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 7063301
2-bromo-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 114014303

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate (CID 69085055) is methyl 1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate is COC(=O)c1cccn1-c1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of methyl 1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate?
The InChIKey is ATPYUFJCCBDVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O4/c1-22-12(19)11-3-2-6-17(11)10-5-4-8(18(20)21)7-9(10)13(14,15)16/h2-7H,1H3.
What are the key properties of methyl 1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate?
methyl 1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate has a molecular weight of 314.22 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 69085055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).