1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-5-nitropyridin-2-one

C16H12F2N4O6 — CID 55445343

IUPAC1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-5-nitropyridin-2-one
SMILESCOc1cc(-c2noc(Cn3cc([N+](=O)[O-])ccc3=O)n2)ccc1OC(F)F
InChIInChI=1S/C16H12F2N4O6/c1-26-12-6-9(2-4-11(12)27-16(17)18)15-19-13(28-20-15)8-21-7-10(22(24)25)3-5-14(21)23/h2-7,16H,8H2,1H3
InChIKeyWKCBDCDHNLPURO-UHFFFAOYSA-N
MW394.29 g/mol
LogP2.46
Rot. Bonds7

About 1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-5-nitropyridin-2-one

1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-5-nitropyridin-2-one (PubChem CID 55445343) has the molecular formula C16H12F2N4O6 and a molecular weight of 394.29 g/mol. Its IUPAC name is 1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-5-nitropyridin-2-one.

Molecular Properties

Compound Name1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-5-nitropyridin-2-one
PubChem CID55445343
Molecular FormulaC16H12F2N4O6
Molecular Weight394.29 g/mol
Exact Mass394.07
IUPAC Name1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-5-nitropyridin-2-one
SMILESCOc1cc(-c2noc(Cn3cc([N+](=O)[O-])ccc3=O)n2)ccc1OC(F)F
InChIInChI=1S/C16H12F2N4O6/c1-26-12-6-9(2-4-11(12)27-16(17)18)15-19-13(28-20-15)8-21-7-10(22(24)25)3-5-14(21)23/h2-7,16H,8H2,1H3
InChIKeyWKCBDCDHNLPURO-UHFFFAOYSA-N
XLogP2.46
TPSA122.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole
CID 60588671
1-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;hydrochloride
CID 119947800
1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120775991
1-[4-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 47007430
6-bromo-3-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazolin-4-one
CID 60592961
1-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-nitropyridin-2-one
CID 18202279
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-nitrofuran-2-carboxylate
CID 46810022
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2,5-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 78817284
5-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-4,6,7,8-tetrahydrofuro[3,2-c]azepine
CID 126827082
3-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-thiophen-2-ylimidazolidine-2,4-dione
CID 55480925
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-nitrophenoxy)acetate
CID 55364805
1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 119908671

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-5-nitropyridin-2-one?
The IUPAC name of 1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-5-nitropyridin-2-one (CID 55445343) is 1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-5-nitropyridin-2-one.
What is the SMILES notation for 1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-5-nitropyridin-2-one?
The canonical SMILES for 1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-5-nitropyridin-2-one is COc1cc(-c2noc(Cn3cc([N+](=O)[O-])ccc3=O)n2)ccc1OC(F)F.
What is the InChIKey of 1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-5-nitropyridin-2-one?
The InChIKey is WKCBDCDHNLPURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N4O6/c1-26-12-6-9(2-4-11(12)27-16(17)18)15-19-13(28-20-15)8-21-7-10(22(24)25)3-5-14(21)23/h2-7,16H,8H2,1H3.
What are the key properties of 1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-5-nitropyridin-2-one?
1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-5-nitropyridin-2-one has a molecular weight of 394.29 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]-5-nitropyridin-2-one is sourced from PubChem (CID 55445343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).