methyl 3,4-difluoro-2-nitrobenzoate

C8H5F2NO4 — CID 134648338

IUPACmethyl 3,4-difluoro-2-nitrobenzoate
SMILESCOC(=O)c1ccc(F)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C8H5F2NO4/c1-15-8(12)4-2-3-5(9)6(10)7(4)11(13)14/h2-3H,1H3
InChIKeyZMVHZFYYZDISAQ-UHFFFAOYSA-N
MW217.13 g/mol
LogP1.66
Rot. Bonds2

About methyl 3,4-difluoro-2-nitrobenzoate

methyl 3,4-difluoro-2-nitrobenzoate (PubChem CID 134648338) has the molecular formula C8H5F2NO4 and a molecular weight of 217.13 g/mol. Its IUPAC name is methyl 3,4-difluoro-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3,4-difluoro-2-nitrobenzoate
PubChem CID134648338
Molecular FormulaC8H5F2NO4
Molecular Weight217.13 g/mol
Exact Mass217.02
IUPAC Namemethyl 3,4-difluoro-2-nitrobenzoate
SMILESCOC(=O)c1ccc(F)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C8H5F2NO4/c1-15-8(12)4-2-3-5(9)6(10)7(4)11(13)14/h2-3H,1H3
InChIKeyZMVHZFYYZDISAQ-UHFFFAOYSA-N
XLogP1.66
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.13
LogP ≤ 51.66
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 2-bromo-4-fluoro-3-nitrobenzoate
CID 131273963
methyl 2-fluoro-4-methyl-3-nitrobenzoate
CID 131875204
methyl 3,4-dibromo-2-nitrobenzoate
CID 171022557
methyl 3-fluoro-5-methyl-2-nitrobenzoate
CID 134648376
4-methoxycarbonyl-2-methyl-3-nitrobenzoic acid
CID 67856301
methyl 2-fluoro-3-methyl-4-nitrobenzoate
CID 90442178
methyl 2-amino-3,4-difluorobenzoate
CID 22621156
methyl 5-bromo-3-fluoro-2-nitrobenzoate
CID 131273968
methyl 4-bromo-5-chloro-3-fluoro-2-nitrobenzoate
CID 170388525
methyl 4-hydroxy-2-methyl-3-nitrobenzoate
CID 141461433
2,4-difluoro-3-nitrobenzoic acid
CID 69257842
methyl 4-cyano-2-nitro-3-(trifluoromethyl)benzoate
CID 134648111

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-difluoro-2-nitrobenzoate?
The IUPAC name of methyl 3,4-difluoro-2-nitrobenzoate (CID 134648338) is methyl 3,4-difluoro-2-nitrobenzoate.
What is the SMILES notation for methyl 3,4-difluoro-2-nitrobenzoate?
The canonical SMILES for methyl 3,4-difluoro-2-nitrobenzoate is COC(=O)c1ccc(F)c(F)c1[N+](=O)[O-].
What is the InChIKey of methyl 3,4-difluoro-2-nitrobenzoate?
The InChIKey is ZMVHZFYYZDISAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2NO4/c1-15-8(12)4-2-3-5(9)6(10)7(4)11(13)14/h2-3H,1H3.
What are the key properties of methyl 3,4-difluoro-2-nitrobenzoate?
methyl 3,4-difluoro-2-nitrobenzoate has a molecular weight of 217.13 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-difluoro-2-nitrobenzoate is sourced from PubChem (CID 134648338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).