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

C15H14F2N2O5 — CID 71454743

IUPACmethyl 4-[2-(difluoromethoxy)phenyl]-2-methyl-5-nitro-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC=C([N+](=O)[O-])C1c1ccccc1OC(F)F
InChIInChI=1S/C15H14F2N2O5/c1-8-12(14(20)23-2)13(10(7-18-8)19(21)22)9-5-3-4-6-11(9)24-15(16)17/h3-7,13,15,18H,1-2H3
InChIKeySPIODCSJRCJEBW-UHFFFAOYSA-N
MW340.28 g/mol
LogP2.54
Rot. Bonds5

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

methyl 4-[2-(difluoromethoxy)phenyl]-2-methyl-5-nitro-1,4-dihydropyridine-3-carboxylate (PubChem CID 71454743) has the molecular formula C15H14F2N2O5 and a molecular weight of 340.28 g/mol. Its IUPAC name is methyl 4-[2-(difluoromethoxy)phenyl]-2-methyl-5-nitro-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(difluoromethoxy)phenyl]-2-methyl-5-nitro-1,4-dihydropyridine-3-carboxylate
PubChem CID71454743
Molecular FormulaC15H14F2N2O5
Molecular Weight340.28 g/mol
Exact Mass340.09
IUPAC Namemethyl 4-[2-(difluoromethoxy)phenyl]-2-methyl-5-nitro-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC=C([N+](=O)[O-])C1c1ccccc1OC(F)F
InChIInChI=1S/C15H14F2N2O5/c1-8-12(14(20)23-2)13(10(7-18-8)19(21)22)9-5-3-4-6-11(9)24-15(16)17/h3-7,13,15,18H,1-2H3
InChIKeySPIODCSJRCJEBW-UHFFFAOYSA-N
XLogP2.54
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.28
LogP ≤ 52.54
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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Related Compounds

dimethyl 4-[2-(difluoromethoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3457003
methyl (4R)-4-(4-methoxyphenyl)-2-methyl-5-nitro-1,4-dihydropyridine-3-carboxylate
CID 902303
bis(2-methylpropanoyloxymethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 101173503
ethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-(propan-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
CID 139687706
[4-[2-(difluoromethoxy)phenyl]-3,5-bis(methoxycarbonyl)-6-[(triethylazaniumyl)methyl]-1,4-dihydropyridin-2-yl]methyl-triethylazanium dibromide
CID 10146930
2-amino-4-[2-(difluoromethoxy)phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 150804652
[4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] pentyl carbonate
CID 70384268
[4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 2-phenylethyl carbonate
CID 70383689
methyl (6S)-6-[2-(difluoromethoxy)phenyl]-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9449520
[4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] (2-methyl-1-phenylpropan-2-yl) carbonate
CID 70385181
dimethyl 2-((18F)fluoromethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 177410356
[4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] 6-hydroxyhexyl carbonate
CID 70384112

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(difluoromethoxy)phenyl]-2-methyl-5-nitro-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 4-[2-(difluoromethoxy)phenyl]-2-methyl-5-nitro-1,4-dihydropyridine-3-carboxylate (CID 71454743) is methyl 4-[2-(difluoromethoxy)phenyl]-2-methyl-5-nitro-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[2-(difluoromethoxy)phenyl]-2-methyl-5-nitro-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 4-[2-(difluoromethoxy)phenyl]-2-methyl-5-nitro-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C)NC=C([N+](=O)[O-])C1c1ccccc1OC(F)F.
What is the InChIKey of methyl 4-[2-(difluoromethoxy)phenyl]-2-methyl-5-nitro-1,4-dihydropyridine-3-carboxylate?
The InChIKey is SPIODCSJRCJEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O5/c1-8-12(14(20)23-2)13(10(7-18-8)19(21)22)9-5-3-4-6-11(9)24-15(16)17/h3-7,13,15,18H,1-2H3.
What are the key properties of methyl 4-[2-(difluoromethoxy)phenyl]-2-methyl-5-nitro-1,4-dihydropyridine-3-carboxylate?
methyl 4-[2-(difluoromethoxy)phenyl]-2-methyl-5-nitro-1,4-dihydropyridine-3-carboxylate has a molecular weight of 340.28 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(difluoromethoxy)phenyl]-2-methyl-5-nitro-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 71454743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).