methyl 3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-nitrophenyl]-2-oxopropanoate

C17H11F2NO7 — CID 162538495

IUPACmethyl 3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-nitrophenyl]-2-oxopropanoate
SMILESCOC(=O)C(=O)Cc1ccc(-c2ccc3c(c2)OC(F)(F)O3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H11F2NO7/c1-25-16(22)13(21)7-11-3-2-9(6-12(11)20(23)24)10-4-5-14-15(8-10)27-17(18,19)26-14/h2-6,8H,7H2,1H3
InChIKeyUOUCZEBMROUJFT-UHFFFAOYSA-N
MW379.27 g/mol
LogP2.87
Rot. Bonds5

About methyl 3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-nitrophenyl]-2-oxopropanoate

methyl 3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-nitrophenyl]-2-oxopropanoate (PubChem CID 162538495) has the molecular formula C17H11F2NO7 and a molecular weight of 379.27 g/mol. Its IUPAC name is methyl 3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-nitrophenyl]-2-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-nitrophenyl]-2-oxopropanoate
PubChem CID162538495
Molecular FormulaC17H11F2NO7
Molecular Weight379.27 g/mol
Exact Mass379.05
IUPAC Namemethyl 3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-nitrophenyl]-2-oxopropanoate
SMILESCOC(=O)C(=O)Cc1ccc(-c2ccc3c(c2)OC(F)(F)O3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H11F2NO7/c1-25-16(22)13(21)7-11-3-2-9(6-12(11)20(23)24)10-4-5-14-15(8-10)27-17(18,19)26-14/h2-6,8H,7H2,1H3
InChIKeyUOUCZEBMROUJFT-UHFFFAOYSA-N
XLogP2.87
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.27
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[4-[methyl(phenyl)sulfamoyl]-2-nitrophenyl]-2-oxopropanoate
CID 71099945
methyl 3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfamoyl]-2-nitrophenyl]-2-oxopropanoate
CID 162538497
3-O-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2467635
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650672
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931756
methyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370815
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(dimethylamino)-5-nitrobenzamide
CID 18098111
methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate
CID 96827543
N-(1-cyano-2-methylpropan-2-yl)-2,2-difluoro-6-nitro-1,3-benzodioxole-5-carboxamide
CID 178008811
2,2-difluoro-6-nitro-1,3-benzodioxol-5-amine;N-(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)acetamide
CID 162216483
ethane;methyl 3-(4-chloro-2-methyl-6-nitrophenyl)-2-oxopropanoate
CID 142017740
2,2-difluoro-5-nitro-1,3-benzodioxole-4-carboxylic acid
CID 59549440

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-nitrophenyl]-2-oxopropanoate?
The IUPAC name of methyl 3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-nitrophenyl]-2-oxopropanoate (CID 162538495) is methyl 3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-nitrophenyl]-2-oxopropanoate.
What is the SMILES notation for methyl 3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-nitrophenyl]-2-oxopropanoate?
The canonical SMILES for methyl 3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-nitrophenyl]-2-oxopropanoate is COC(=O)C(=O)Cc1ccc(-c2ccc3c(c2)OC(F)(F)O3)cc1[N+](=O)[O-].
What is the InChIKey of methyl 3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-nitrophenyl]-2-oxopropanoate?
The InChIKey is UOUCZEBMROUJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2NO7/c1-25-16(22)13(21)7-11-3-2-9(6-12(11)20(23)24)10-4-5-14-15(8-10)27-17(18,19)26-14/h2-6,8H,7H2,1H3.
What are the key properties of methyl 3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-nitrophenyl]-2-oxopropanoate?
methyl 3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-nitrophenyl]-2-oxopropanoate has a molecular weight of 379.27 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-nitrophenyl]-2-oxopropanoate is sourced from PubChem (CID 162538495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).