methyl 4,6-dimethyl-3-nitro-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridine-5-carboxylate

C16H15F3N2O4 — CID 15670695

IUPACmethyl 4,6-dimethyl-3-nitro-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(c2ccccc2C(F)(F)F)C([N+](=O)[O-])=C1C
InChIInChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)9(2)20-13(14(8)21(23)24)10-6-4-5-7-11(10)16(17,18)19/h4-7,13,20H,1-3H3
InChIKeyPQEIJLUQSUUWQL-UHFFFAOYSA-N
MW356.30 g/mol
LogP3.35
Rot. Bonds3

About methyl 4,6-dimethyl-3-nitro-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridine-5-carboxylate

methyl 4,6-dimethyl-3-nitro-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridine-5-carboxylate (PubChem CID 15670695) has the molecular formula C16H15F3N2O4 and a molecular weight of 356.30 g/mol. Its IUPAC name is methyl 4,6-dimethyl-3-nitro-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4,6-dimethyl-3-nitro-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridine-5-carboxylate
PubChem CID15670695
Molecular FormulaC16H15F3N2O4
Molecular Weight356.30 g/mol
Exact Mass356.10
IUPAC Namemethyl 4,6-dimethyl-3-nitro-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(c2ccccc2C(F)(F)F)C([N+](=O)[O-])=C1C
InChIInChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)9(2)20-13(14(8)21(23)24)10-6-4-5-7-11(10)16(17,18)19/h4-7,13,20H,1-3H3
InChIKeyPQEIJLUQSUUWQL-UHFFFAOYSA-N
XLogP3.35
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 53.35
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 methyl 4,6-dimethyl-3-nitro-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridine-5-carboxylate?
The IUPAC name of methyl 4,6-dimethyl-3-nitro-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridine-5-carboxylate (CID 15670695) is methyl 4,6-dimethyl-3-nitro-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridine-5-carboxylate.
What is the SMILES notation for methyl 4,6-dimethyl-3-nitro-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridine-5-carboxylate?
The canonical SMILES for methyl 4,6-dimethyl-3-nitro-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridine-5-carboxylate is COC(=O)C1=C(C)NC(c2ccccc2C(F)(F)F)C([N+](=O)[O-])=C1C.
What is the InChIKey of methyl 4,6-dimethyl-3-nitro-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridine-5-carboxylate?
The InChIKey is PQEIJLUQSUUWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)9(2)20-13(14(8)21(23)24)10-6-4-5-7-11(10)16(17,18)19/h4-7,13,20H,1-3H3.
What are the key properties of methyl 4,6-dimethyl-3-nitro-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridine-5-carboxylate?
methyl 4,6-dimethyl-3-nitro-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridine-5-carboxylate has a molecular weight of 356.30 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,6-dimethyl-3-nitro-2-[2-(trifluoromethyl)phenyl]-1,2-dihydropyridine-5-carboxylate is sourced from PubChem (CID 15670695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).