methyl 2-[(5-chloro-3-nitro-2-pyridinyl)oxy]-6-fluorobenzoate

C13H8ClFN2O5 — CID 59849929

IUPACmethyl 2-[(5-chloro-3-nitro-2-pyridinyl)oxy]-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cccc1Oc1ncc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H8ClFN2O5/c1-21-13(18)11-8(15)3-2-4-10(11)22-12-9(17(19)20)5-7(14)6-16-12/h2-6H,1H3
InChIKeyQEHFREOYWDIBRD-UHFFFAOYSA-N
MW326.67 g/mol
LogP3.36
Rot. Bonds4

About methyl 2-[(5-chloro-3-nitro-2-pyridinyl)oxy]-6-fluorobenzoate

methyl 2-[(5-chloro-3-nitro-2-pyridinyl)oxy]-6-fluorobenzoate (PubChem CID 59849929) has the molecular formula C13H8ClFN2O5 and a molecular weight of 326.67 g/mol. Its IUPAC name is methyl 2-[(5-chloro-3-nitro-2-pyridinyl)oxy]-6-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[(5-chloro-3-nitro-2-pyridinyl)oxy]-6-fluorobenzoate
PubChem CID59849929
Molecular FormulaC13H8ClFN2O5
Molecular Weight326.67 g/mol
Exact Mass326.01
IUPAC Namemethyl 2-[(5-chloro-3-nitro-2-pyridinyl)oxy]-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cccc1Oc1ncc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H8ClFN2O5/c1-21-13(18)11-8(15)3-2-4-10(11)22-12-9(17(19)20)5-7(14)6-16-12/h2-6H,1H3
InChIKeyQEHFREOYWDIBRD-UHFFFAOYSA-N
XLogP3.36
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.67
LogP ≤ 53.36
H-Bond Donors ≤ 50
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 2-[[5-chloro-3-[(3,4-dichlorophenyl)sulfonylamino]-2-pyridinyl]oxy]-6-fluorobenzoate
CID 59849998
2-[(3,5-dichloro-2-pyridinyl)oxy]-6-nitrobenzoic acid
CID 107342080
5-chloro-2-methoxy-3-nitropyridine chloride
CID 164593887
methyl 4-fluoro-3-(3-fluoro-2-nitrophenoxy)benzoate
CID 122622859
2-fluoro-6-(3-fluoro-4-nitrophenoxy)benzoic acid
CID 79515988
2-fluoro-6-(1-methyl-4-nitropyrazol-3-yl)oxybenzoic acid
CID 107016353
1-fluoro-2-nitrobenzene;methane;methyl 2-fluoro-6-hydroxybenzoate
CID 159155492
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
5-chloro-2-(3-chloro-4-nitrophenoxy)-3-fluoropyridine
CID 79733624
3-[(5-chloro-3-nitro-2-pyridinyl)oxy]pyridazine
CID 59849927
methyl 2-fluoro-4-nitro-5-phenoxybenzoate
CID 104699136
2-methyl-3-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenol
CID 66280066

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chloro-3-nitro-2-pyridinyl)oxy]-6-fluorobenzoate?
The IUPAC name of methyl 2-[(5-chloro-3-nitro-2-pyridinyl)oxy]-6-fluorobenzoate (CID 59849929) is methyl 2-[(5-chloro-3-nitro-2-pyridinyl)oxy]-6-fluorobenzoate.
What is the SMILES notation for methyl 2-[(5-chloro-3-nitro-2-pyridinyl)oxy]-6-fluorobenzoate?
The canonical SMILES for methyl 2-[(5-chloro-3-nitro-2-pyridinyl)oxy]-6-fluorobenzoate is COC(=O)c1c(F)cccc1Oc1ncc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[(5-chloro-3-nitro-2-pyridinyl)oxy]-6-fluorobenzoate?
The InChIKey is QEHFREOYWDIBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN2O5/c1-21-13(18)11-8(15)3-2-4-10(11)22-12-9(17(19)20)5-7(14)6-16-12/h2-6H,1H3.
What are the key properties of methyl 2-[(5-chloro-3-nitro-2-pyridinyl)oxy]-6-fluorobenzoate?
methyl 2-[(5-chloro-3-nitro-2-pyridinyl)oxy]-6-fluorobenzoate has a molecular weight of 326.67 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chloro-3-nitro-2-pyridinyl)oxy]-6-fluorobenzoate is sourced from PubChem (CID 59849929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).