methyl 5-acetamido-2-(difluoromethoxy)-4-nitrobenzoate

C11H10F2N2O6 — CID 67233417

IUPACmethyl 5-acetamido-2-(difluoromethoxy)-4-nitrobenzoate
SMILESCOC(=O)c1cc(NC(C)=O)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C11H10F2N2O6/c1-5(16)14-7-3-6(10(17)20-2)9(21-11(12)13)4-8(7)15(18)19/h3-4,11H,1-2H3,(H,14,16)
InChIKeyVAWYLPOFEATHGC-UHFFFAOYSA-N
MW304.21 g/mol
LogP1.94
Rot. Bonds5

About methyl 5-acetamido-2-(difluoromethoxy)-4-nitrobenzoate

methyl 5-acetamido-2-(difluoromethoxy)-4-nitrobenzoate (PubChem CID 67233417) has the molecular formula C11H10F2N2O6 and a molecular weight of 304.21 g/mol. Its IUPAC name is methyl 5-acetamido-2-(difluoromethoxy)-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-acetamido-2-(difluoromethoxy)-4-nitrobenzoate
PubChem CID67233417
Molecular FormulaC11H10F2N2O6
Molecular Weight304.21 g/mol
Exact Mass304.05
IUPAC Namemethyl 5-acetamido-2-(difluoromethoxy)-4-nitrobenzoate
SMILESCOC(=O)c1cc(NC(C)=O)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C11H10F2N2O6/c1-5(16)14-7-3-6(10(17)20-2)9(21-11(12)13)4-8(7)15(18)19/h3-4,11H,1-2H3,(H,14,16)
InChIKeyVAWYLPOFEATHGC-UHFFFAOYSA-N
XLogP1.94
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 51.94
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

methyl 5-acetamido-2-bromo-4-nitrobenzoate
CID 169494735
methyl 2-methoxy-4,5-dinitrobenzoate
CID 165357884
1-[2-(difluoromethoxy)-5-fluoro-4-nitrophenyl]ethanone
CID 171031882
1-[2-(difluoromethoxy)-4-fluoro-5-nitrophenyl]ethanone
CID 171031879
methyl 4,5-dichloro-2-(difluoromethoxy)benzoate
CID 121228224
1-[4-amino-2-(difluoromethoxy)-5-nitrophenyl]ethanone
CID 171034005
4-(difluoromethoxy)-N-(2-hydroxyphenyl)-5-methoxy-2-nitrobenzamide
CID 17397142
5-amino-2-(difluoromethoxy)-4-nitrobenzoic acid
CID 66765408
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540067
1-[4-(difluoromethoxy)-2-nitro-5-(trifluoromethyl)phenyl]ethanone
CID 171032396
methyl 2-(bromomethyl)-5-(difluoromethoxy)-3-nitrobenzoate
CID 171017661
methyl 5-cyano-2-(difluoromethoxy)-4-methylbenzoate
CID 134646721

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetamido-2-(difluoromethoxy)-4-nitrobenzoate?
The IUPAC name of methyl 5-acetamido-2-(difluoromethoxy)-4-nitrobenzoate (CID 67233417) is methyl 5-acetamido-2-(difluoromethoxy)-4-nitrobenzoate.
What is the SMILES notation for methyl 5-acetamido-2-(difluoromethoxy)-4-nitrobenzoate?
The canonical SMILES for methyl 5-acetamido-2-(difluoromethoxy)-4-nitrobenzoate is COC(=O)c1cc(NC(C)=O)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of methyl 5-acetamido-2-(difluoromethoxy)-4-nitrobenzoate?
The InChIKey is VAWYLPOFEATHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2O6/c1-5(16)14-7-3-6(10(17)20-2)9(21-11(12)13)4-8(7)15(18)19/h3-4,11H,1-2H3,(H,14,16).
What are the key properties of methyl 5-acetamido-2-(difluoromethoxy)-4-nitrobenzoate?
methyl 5-acetamido-2-(difluoromethoxy)-4-nitrobenzoate has a molecular weight of 304.21 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetamido-2-(difluoromethoxy)-4-nitrobenzoate is sourced from PubChem (CID 67233417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).