1-methyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxamide

C13H10F3N3O4 — CID 18102179

IUPAC1-methyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H10F3N3O4/c1-18-7-9(19(21)22)6-11(18)12(20)17-8-2-4-10(5-3-8)23-13(14,15)16/h2-7H,1H3,(H,17,20)
InChIKeyTZPFSDYSQYBIPC-UHFFFAOYSA-N
MW329.23 g/mol
LogP3.08
Rot. Bonds4

About 1-methyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxamide

1-methyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxamide (PubChem CID 18102179) has the molecular formula C13H10F3N3O4 and a molecular weight of 329.23 g/mol. Its IUPAC name is 1-methyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxamide
PubChem CID18102179
Molecular FormulaC13H10F3N3O4
Molecular Weight329.23 g/mol
Exact Mass329.06
IUPAC Name1-methyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H10F3N3O4/c1-18-7-9(19(21)22)6-11(18)12(20)17-8-2-4-10(5-3-8)23-13(14,15)16/h2-7H,1H3,(H,17,20)
InChIKeyTZPFSDYSQYBIPC-UHFFFAOYSA-N
XLogP3.08
TPSA86.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 53.08
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 1-methyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxamide?
The IUPAC name of 1-methyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxamide (CID 18102179) is 1-methyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-methyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxamide?
The canonical SMILES for 1-methyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxamide is Cn1cc([N+](=O)[O-])cc1C(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-methyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxamide?
The InChIKey is TZPFSDYSQYBIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O4/c1-18-7-9(19(21)22)6-11(18)12(20)17-8-2-4-10(5-3-8)23-13(14,15)16/h2-7H,1H3,(H,17,20).
What are the key properties of 1-methyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxamide?
1-methyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxamide has a molecular weight of 329.23 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrrole-2-carboxamide is sourced from PubChem (CID 18102179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).