methyl 2-(3,5-difluoro-2-nitrophenyl)acetate

C9H7F2NO4 — CID 121228600

IUPACmethyl 2-(3,5-difluoro-2-nitrophenyl)acetate
SMILESCOC(=O)Cc1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C9H7F2NO4/c1-16-8(13)3-5-2-6(10)4-7(11)9(5)12(14)15/h2,4H,3H2,1H3
InChIKeyKYDKBLPQUCEYAL-UHFFFAOYSA-N
MW231.15 g/mol
LogP1.59
Rot. Bonds3

About methyl 2-(3,5-difluoro-2-nitrophenyl)acetate

methyl 2-(3,5-difluoro-2-nitrophenyl)acetate (PubChem CID 121228600) has the molecular formula C9H7F2NO4 and a molecular weight of 231.15 g/mol. Its IUPAC name is methyl 2-(3,5-difluoro-2-nitrophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3,5-difluoro-2-nitrophenyl)acetate
PubChem CID121228600
Molecular FormulaC9H7F2NO4
Molecular Weight231.15 g/mol
Exact Mass231.03
IUPAC Namemethyl 2-(3,5-difluoro-2-nitrophenyl)acetate
SMILESCOC(=O)Cc1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C9H7F2NO4/c1-16-8(13)3-5-2-6(10)4-7(11)9(5)12(14)15/h2,4H,3H2,1H3
InChIKeyKYDKBLPQUCEYAL-UHFFFAOYSA-N
XLogP1.59
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.15
LogP ≤ 51.59
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-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-fluoro-2-nitrophenyl]acetate
CID 166132866
methyl 2-(2,4,6-trifluorophenyl)acetate
CID 66608247
methyl 2-(3-fluoro-4-methyl-2-nitrophenyl)acetate
CID 171030409
methyl 2-(3,5-dichloro-2-nitrophenyl)acetate
CID 134890332
methyl 2-(5-amino-3-methyl-2-nitrophenyl)acetate
CID 171030736
methyl 2-(2,6-dichloro-3-nitro-4-pyridinyl)acetate
CID 87452513
methyl 2-[4-(difluoromethyl)-6-fluoro-3-nitro-2-pyridinyl]acetate
CID 133105165
methyl 2-(2-fluoro-4-formyl-5-nitrophenyl)acetate
CID 171010654
methyl 2-[5-(bromomethyl)-2-fluoro-4-nitrophenyl]acetate
CID 171018826
methyl 2-(3-formyl-5-methoxy-2-nitrophenyl)acetate
CID 171024296
methyl 4-(3,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896283
methyl 2-(2-fluoro-3-methyl-5-nitrophenyl)acetate
CID 171030398

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,5-difluoro-2-nitrophenyl)acetate?
The IUPAC name of methyl 2-(3,5-difluoro-2-nitrophenyl)acetate (CID 121228600) is methyl 2-(3,5-difluoro-2-nitrophenyl)acetate.
What is the SMILES notation for methyl 2-(3,5-difluoro-2-nitrophenyl)acetate?
The canonical SMILES for methyl 2-(3,5-difluoro-2-nitrophenyl)acetate is COC(=O)Cc1cc(F)cc(F)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-(3,5-difluoro-2-nitrophenyl)acetate?
The InChIKey is KYDKBLPQUCEYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NO4/c1-16-8(13)3-5-2-6(10)4-7(11)9(5)12(14)15/h2,4H,3H2,1H3.
What are the key properties of methyl 2-(3,5-difluoro-2-nitrophenyl)acetate?
methyl 2-(3,5-difluoro-2-nitrophenyl)acetate has a molecular weight of 231.15 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-difluoro-2-nitrophenyl)acetate is sourced from PubChem (CID 121228600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).