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

C13H8ClFN2O4 — CID 103186711

IUPACmethyl 3-(6-chloro-3-nitro-2-pyridinyl)-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)cc(-c2nc(Cl)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C13H8ClFN2O4/c1-21-13(18)8-4-7(5-9(15)6-8)12-10(17(19)20)2-3-11(14)16-12/h2-6H,1H3
InChIKeyGIOWZMFFUXIETE-UHFFFAOYSA-N
MW310.67 g/mol
LogP3.24
Rot. Bonds3

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

methyl 3-(6-chloro-3-nitro-2-pyridinyl)-5-fluorobenzoate (PubChem CID 103186711) has the molecular formula C13H8ClFN2O4 and a molecular weight of 310.67 g/mol. Its IUPAC name is methyl 3-(6-chloro-3-nitro-2-pyridinyl)-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-(6-chloro-3-nitro-2-pyridinyl)-5-fluorobenzoate
PubChem CID103186711
Molecular FormulaC13H8ClFN2O4
Molecular Weight310.67 g/mol
Exact Mass310.02
IUPAC Namemethyl 3-(6-chloro-3-nitro-2-pyridinyl)-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)cc(-c2nc(Cl)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C13H8ClFN2O4/c1-21-13(18)8-4-7(5-9(15)6-8)12-10(17(19)20)2-3-11(14)16-12/h2-6H,1H3
InChIKeyGIOWZMFFUXIETE-UHFFFAOYSA-N
XLogP3.24
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.67
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 6-chloro-3-nitropyridine-2-carboxylate
CID 122129855
methyl 3-(6-chloro-3-pyridinyl)-5-fluorobenzoate
CID 142582222
6-chloro-2-(3-fluoro-4-methylphenyl)-3-nitropyridine
CID 115502582
methyl 3-(3-chloro-5-fluorophenyl)-5-nitrobenzoate
CID 75488454
6-chloro-2-(3,4-difluorophenyl)-3-nitropyridine
CID 79072868
methyl 3-(4-chloro-1,2,5-thiadiazol-3-yl)-5-fluorobenzoate
CID 103186726
6-chloro-2-(3-methylphenyl)-3-nitropyridine
CID 79073948
methyl 3,5-difluorobenzoate
CID 2775360
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
6-chloro-2-(2,6-difluorophenyl)-3-nitropyridine
CID 79079282
methyl 4-fluoro-2-methyl-6-nitrobenzoate
CID 134647711
6-amino-3-(3-fluoro-5-methoxycarbonylphenyl)pyridine-2-carboxylic acid
CID 53229574

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-chloro-3-nitro-2-pyridinyl)-5-fluorobenzoate?
The IUPAC name of methyl 3-(6-chloro-3-nitro-2-pyridinyl)-5-fluorobenzoate (CID 103186711) is methyl 3-(6-chloro-3-nitro-2-pyridinyl)-5-fluorobenzoate.
What is the SMILES notation for methyl 3-(6-chloro-3-nitro-2-pyridinyl)-5-fluorobenzoate?
The canonical SMILES for methyl 3-(6-chloro-3-nitro-2-pyridinyl)-5-fluorobenzoate is COC(=O)c1cc(F)cc(-c2nc(Cl)ccc2[N+](=O)[O-])c1.
What is the InChIKey of methyl 3-(6-chloro-3-nitro-2-pyridinyl)-5-fluorobenzoate?
The InChIKey is GIOWZMFFUXIETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN2O4/c1-21-13(18)8-4-7(5-9(15)6-8)12-10(17(19)20)2-3-11(14)16-12/h2-6H,1H3.
What are the key properties of methyl 3-(6-chloro-3-nitro-2-pyridinyl)-5-fluorobenzoate?
methyl 3-(6-chloro-3-nitro-2-pyridinyl)-5-fluorobenzoate has a molecular weight of 310.67 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-chloro-3-nitro-2-pyridinyl)-5-fluorobenzoate is sourced from PubChem (CID 103186711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).