[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate

C16H14F3N3O5 — CID 4238937

IUPAC[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
SMILESCC(OC(=O)c1cccn1C)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C16H14F3N3O5/c1-9(27-15(24)13-4-3-7-21(13)2)14(23)20-12-6-5-10(22(25)26)8-11(12)16(17,18)19/h3-9H,1-2H3,(H,20,23)
InChIKeySUEDDUPVBQWVNH-UHFFFAOYSA-N
MW385.30 g/mol
LogP3.14
Rot. Bonds5

About [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate

[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate (PubChem CID 4238937) has the molecular formula C16H14F3N3O5 and a molecular weight of 385.30 g/mol. Its IUPAC name is [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
PubChem CID4238937
Molecular FormulaC16H14F3N3O5
Molecular Weight385.30 g/mol
Exact Mass385.09
IUPAC Name[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
SMILESCC(OC(=O)c1cccn1C)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C16H14F3N3O5/c1-9(27-15(24)13-4-3-7-21(13)2)14(23)20-12-6-5-10(22(25)26)8-11(12)16(17,18)19/h3-9H,1-2H3,(H,20,23)
InChIKeySUEDDUPVBQWVNH-UHFFFAOYSA-N
XLogP3.14
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate (CID 4238937) is [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate is CC(OC(=O)c1cccn1C)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate?
The InChIKey is SUEDDUPVBQWVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O5/c1-9(27-15(24)13-4-3-7-21(13)2)14(23)20-12-6-5-10(22(25)26)8-11(12)16(17,18)19/h3-9H,1-2H3,(H,20,23).
What are the key properties of [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate?
[1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate has a molecular weight of 385.30 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 4238937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).