ethyl 2-methyl-5-nitro-4-(3-nitrophenyl)-6-(trifluoromethyl)-3,4-dihydropyridine-3-carboxylate

C16H14F3N3O6 — CID 54400883

IUPACethyl 2-methyl-5-nitro-4-(3-nitrophenyl)-6-(trifluoromethyl)-3,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1C(C)=NC(C(F)(F)F)=C([N+](=O)[O-])C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H14F3N3O6/c1-3-28-15(23)11-8(2)20-14(16(17,18)19)13(22(26)27)12(11)9-5-4-6-10(7-9)21(24)25/h4-7,11-12H,3H2,1-2H3
InChIKeyVNIMNNCIJXFVHL-UHFFFAOYSA-N
MW401.30 g/mol
LogP3.38
Rot. Bonds5

About ethyl 2-methyl-5-nitro-4-(3-nitrophenyl)-6-(trifluoromethyl)-3,4-dihydropyridine-3-carboxylate

ethyl 2-methyl-5-nitro-4-(3-nitrophenyl)-6-(trifluoromethyl)-3,4-dihydropyridine-3-carboxylate (PubChem CID 54400883) has the molecular formula C16H14F3N3O6 and a molecular weight of 401.30 g/mol. Its IUPAC name is ethyl 2-methyl-5-nitro-4-(3-nitrophenyl)-6-(trifluoromethyl)-3,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-nitro-4-(3-nitrophenyl)-6-(trifluoromethyl)-3,4-dihydropyridine-3-carboxylate
PubChem CID54400883
Molecular FormulaC16H14F3N3O6
Molecular Weight401.30 g/mol
Exact Mass401.08
IUPAC Nameethyl 2-methyl-5-nitro-4-(3-nitrophenyl)-6-(trifluoromethyl)-3,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1C(C)=NC(C(F)(F)F)=C([N+](=O)[O-])C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H14F3N3O6/c1-3-28-15(23)11-8(2)20-14(16(17,18)19)13(22(26)27)12(11)9-5-4-6-10(7-9)21(24)25/h4-7,11-12H,3H2,1-2H3
InChIKeyVNIMNNCIJXFVHL-UHFFFAOYSA-N
XLogP3.38
TPSA124.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-methyl-5-nitro-4-(3-nitrophenyl)-6-(trifluoromethyl)-3,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 2-methyl-5-nitro-4-(3-nitrophenyl)-6-(trifluoromethyl)-3,4-dihydropyridine-3-carboxylate (CID 54400883) is ethyl 2-methyl-5-nitro-4-(3-nitrophenyl)-6-(trifluoromethyl)-3,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-nitro-4-(3-nitrophenyl)-6-(trifluoromethyl)-3,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-nitro-4-(3-nitrophenyl)-6-(trifluoromethyl)-3,4-dihydropyridine-3-carboxylate is CCOC(=O)C1C(C)=NC(C(F)(F)F)=C([N+](=O)[O-])C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-methyl-5-nitro-4-(3-nitrophenyl)-6-(trifluoromethyl)-3,4-dihydropyridine-3-carboxylate?
The InChIKey is VNIMNNCIJXFVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O6/c1-3-28-15(23)11-8(2)20-14(16(17,18)19)13(22(26)27)12(11)9-5-4-6-10(7-9)21(24)25/h4-7,11-12H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-5-nitro-4-(3-nitrophenyl)-6-(trifluoromethyl)-3,4-dihydropyridine-3-carboxylate?
ethyl 2-methyl-5-nitro-4-(3-nitrophenyl)-6-(trifluoromethyl)-3,4-dihydropyridine-3-carboxylate has a molecular weight of 401.30 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-nitro-4-(3-nitrophenyl)-6-(trifluoromethyl)-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 54400883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).