methyl 5-(2-fluoro-4-nitrophenoxy)-2-nitrobenzoate

C14H9FN2O7 — CID 133302543

IUPACmethyl 5-(2-fluoro-4-nitrophenoxy)-2-nitrobenzoate
SMILESCOC(=O)c1cc(Oc2ccc([N+](=O)[O-])cc2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H9FN2O7/c1-23-14(18)10-7-9(3-4-12(10)17(21)22)24-13-5-2-8(16(19)20)6-11(13)15/h2-7H,1H3
InChIKeyZXVKIJOOKNLWPP-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.22
Rot. Bonds5

About methyl 5-(2-fluoro-4-nitrophenoxy)-2-nitrobenzoate

methyl 5-(2-fluoro-4-nitrophenoxy)-2-nitrobenzoate (PubChem CID 133302543) has the molecular formula C14H9FN2O7 and a molecular weight of 336.23 g/mol. Its IUPAC name is methyl 5-(2-fluoro-4-nitrophenoxy)-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-(2-fluoro-4-nitrophenoxy)-2-nitrobenzoate
PubChem CID133302543
Molecular FormulaC14H9FN2O7
Molecular Weight336.23 g/mol
Exact Mass336.04
IUPAC Namemethyl 5-(2-fluoro-4-nitrophenoxy)-2-nitrobenzoate
SMILESCOC(=O)c1cc(Oc2ccc([N+](=O)[O-])cc2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H9FN2O7/c1-23-14(18)10-7-9(3-4-12(10)17(21)22)24-13-5-2-8(16(19)20)6-11(13)15/h2-7H,1H3
InChIKeyZXVKIJOOKNLWPP-UHFFFAOYSA-N
XLogP3.22
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-nitro-5-[2-(trifluoromethyl)-4-(trifluoromethylsulfonyl)phenoxy]benzoate
CID 20519122
1-[3-(2-fluoro-4-nitrophenoxy)phenyl]ethanone
CID 47184501
2-chloro-4-(2-fluoro-4-nitrophenoxy)-1-methylbenzene
CID 154939680
3,5-dibromo-4-hydroxybenzonitrile;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
CID 67406853
5-[2-fluoro-4-(trifluoromethyl)phenoxy]-2-nitrobenzamide
CID 57174835
methyl 2-nitro-5-[4-(trifluoromethoxy)phenyl]benzoate
CID 134635343
methyl 4-(2-fluoro-4-nitrophenoxy)-7-methoxyquinoline-6-carboxylate
CID 66916355
(4-nitrophenyl) N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]carbamate
CID 59822966
2-(2-fluoro-4-nitrophenoxy)-1-methoxy-4-nitrobenzene
CID 154791901
methyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate
CID 15006931
methyl 2-fluoro-4-nitro-5-phenoxybenzoate
CID 104699136
1-[5-(2,3-difluorophenoxy)-2-nitrophenyl]ethanone
CID 104613840

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-fluoro-4-nitrophenoxy)-2-nitrobenzoate?
The IUPAC name of methyl 5-(2-fluoro-4-nitrophenoxy)-2-nitrobenzoate (CID 133302543) is methyl 5-(2-fluoro-4-nitrophenoxy)-2-nitrobenzoate.
What is the SMILES notation for methyl 5-(2-fluoro-4-nitrophenoxy)-2-nitrobenzoate?
The canonical SMILES for methyl 5-(2-fluoro-4-nitrophenoxy)-2-nitrobenzoate is COC(=O)c1cc(Oc2ccc([N+](=O)[O-])cc2F)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-(2-fluoro-4-nitrophenoxy)-2-nitrobenzoate?
The InChIKey is ZXVKIJOOKNLWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN2O7/c1-23-14(18)10-7-9(3-4-12(10)17(21)22)24-13-5-2-8(16(19)20)6-11(13)15/h2-7H,1H3.
What are the key properties of methyl 5-(2-fluoro-4-nitrophenoxy)-2-nitrobenzoate?
methyl 5-(2-fluoro-4-nitrophenoxy)-2-nitrobenzoate has a molecular weight of 336.23 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-fluoro-4-nitrophenoxy)-2-nitrobenzoate is sourced from PubChem (CID 133302543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).