methyl 2-(2,6-difluoro-4-nitrophenyl)-2-methylpropanoate

C11H11F2NO4 — CID 118622713

IUPACmethyl 2-(2,6-difluoro-4-nitrophenyl)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1c(F)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H11F2NO4/c1-11(2,10(15)18-3)9-7(12)4-6(14(16)17)5-8(9)13/h4-5H,1-3H3
InChIKeyCGPKIZABMNGDSE-UHFFFAOYSA-N
MW259.21 g/mol
LogP2.32
Rot. Bonds3

About methyl 2-(2,6-difluoro-4-nitrophenyl)-2-methylpropanoate

methyl 2-(2,6-difluoro-4-nitrophenyl)-2-methylpropanoate (PubChem CID 118622713) has the molecular formula C11H11F2NO4 and a molecular weight of 259.21 g/mol. Its IUPAC name is methyl 2-(2,6-difluoro-4-nitrophenyl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-(2,6-difluoro-4-nitrophenyl)-2-methylpropanoate
PubChem CID118622713
Molecular FormulaC11H11F2NO4
Molecular Weight259.21 g/mol
Exact Mass259.07
IUPAC Namemethyl 2-(2,6-difluoro-4-nitrophenyl)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1c(F)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H11F2NO4/c1-11(2,10(15)18-3)9-7(12)4-6(14(16)17)5-8(9)13/h4-5H,1-3H3
InChIKeyCGPKIZABMNGDSE-UHFFFAOYSA-N
XLogP2.32
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl (3R)-3-amino-3-(3-fluoro-2-hydroxy-5-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171254677
1,3-difluoro-5-nitro-2-(trifluoromethyl)benzene
CID 57432868
1,3-difluoro-2-methoxy-5-nitrobenzene
CID 605060
1-(3-fluoro-2-methoxy-5-nitrophenyl)ethanone
CID 117303485
methyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanoate
CID 137332547
methyl 2-(3-fluoro-2-hydroxy-5-nitrophenyl)-2-hydroxyacetate
CID 117364125
N-(3-fluoro-5-nitrophenyl)-2-methoxy-2-methylpropanamide
CID 107335345
2-(3-fluoro-2-methoxy-5-nitrophenyl)-2-methylpropan-1-ol
CID 117359252
N-tert-butyl-3-(2,6-difluoro-4-nitroanilino)propanamide
CID 103828577
N-(3,3-dimethylbutyl)-2,6-difluoro-4-nitroaniline
CID 114048007
1-fluoro-2-methoxy-3-methyl-5-nitrobenzene
CID 131014124
1-(3-fluoro-2-methoxy-5-nitrophenyl)-2-(methylamino)ethanone
CID 117357062

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,6-difluoro-4-nitrophenyl)-2-methylpropanoate?
The IUPAC name of methyl 2-(2,6-difluoro-4-nitrophenyl)-2-methylpropanoate (CID 118622713) is methyl 2-(2,6-difluoro-4-nitrophenyl)-2-methylpropanoate.
What is the SMILES notation for methyl 2-(2,6-difluoro-4-nitrophenyl)-2-methylpropanoate?
The canonical SMILES for methyl 2-(2,6-difluoro-4-nitrophenyl)-2-methylpropanoate is COC(=O)C(C)(C)c1c(F)cc([N+](=O)[O-])cc1F.
What is the InChIKey of methyl 2-(2,6-difluoro-4-nitrophenyl)-2-methylpropanoate?
The InChIKey is CGPKIZABMNGDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO4/c1-11(2,10(15)18-3)9-7(12)4-6(14(16)17)5-8(9)13/h4-5H,1-3H3.
What are the key properties of methyl 2-(2,6-difluoro-4-nitrophenyl)-2-methylpropanoate?
methyl 2-(2,6-difluoro-4-nitrophenyl)-2-methylpropanoate has a molecular weight of 259.21 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,6-difluoro-4-nitrophenyl)-2-methylpropanoate is sourced from PubChem (CID 118622713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).