methyl 4-fluoro-2-[(6-nitro-3-pyridinyl)oxy]benzoate

C13H9FN2O5 — CID 67226297

IUPACmethyl 4-fluoro-2-[(6-nitro-3-pyridinyl)oxy]benzoate
SMILESCOC(=O)c1ccc(F)cc1Oc1ccc([N+](=O)[O-])nc1
InChIInChI=1S/C13H9FN2O5/c1-20-13(17)10-4-2-8(14)6-11(10)21-9-3-5-12(15-7-9)16(18)19/h2-7H,1H3
InChIKeyVRXOKVUTEQANNT-UHFFFAOYSA-N
MW292.22 g/mol
LogP2.71
Rot. Bonds4

About methyl 4-fluoro-2-[(6-nitro-3-pyridinyl)oxy]benzoate

methyl 4-fluoro-2-[(6-nitro-3-pyridinyl)oxy]benzoate (PubChem CID 67226297) has the molecular formula C13H9FN2O5 and a molecular weight of 292.22 g/mol. Its IUPAC name is methyl 4-fluoro-2-[(6-nitro-3-pyridinyl)oxy]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-[(6-nitro-3-pyridinyl)oxy]benzoate
PubChem CID67226297
Molecular FormulaC13H9FN2O5
Molecular Weight292.22 g/mol
Exact Mass292.05
IUPAC Namemethyl 4-fluoro-2-[(6-nitro-3-pyridinyl)oxy]benzoate
SMILESCOC(=O)c1ccc(F)cc1Oc1ccc([N+](=O)[O-])nc1
InChIInChI=1S/C13H9FN2O5/c1-20-13(17)10-4-2-8(14)6-11(10)21-9-3-5-12(15-7-9)16(18)19/h2-7H,1H3
InChIKeyVRXOKVUTEQANNT-UHFFFAOYSA-N
XLogP2.71
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 52.71
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'}

Analyze methyl 4-fluoro-2-[(6-nitro-3-pyridinyl)oxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-fluoro-2-[[3-(2,2,2-trichloroacetyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]benzoate
CID 170553289
N-methyl-4-[(6-nitro-3-pyridinyl)oxy]benzamide
CID 59686993
5-(2-fluorophenoxy)-2-nitropyridine;5-(2-fluorophenoxy)pyridin-2-amine
CID 174492692
methyl 5-(2-nitrophenoxy)pyridine-2-carboxylate
CID 171322995
methyl 2-amino-4-fluoro-5-[(6-methyl-3-pyridinyl)oxy]benzoate
CID 62059326
methyl 2,4-bis(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 169443489
2-nitro-5-[4-(trifluoromethoxy)phenoxy]pyridine
CID 166056986
potassium;methyl 2,4-difluorobenzoate;methyl 4-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate;oxido-oxidooxy-oxophosphanium;potassiopotassium;1H-pyrrolo[2,3-b]pyridin-5-ol
CID 157079017
methyl 2-(3-chloro-2-fluorophenoxy)-4-fluorobenzoate
CID 67227707
1-[5-fluoro-2-[(6-methyl-3-pyridinyl)oxy]phenyl]ethanone
CID 62073432
1-[3-[(6-nitro-3-pyridinyl)oxy]phenyl]-3-phenylurea
CID 166064685
4-fluoro-2-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic acid
CID 107016475

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-[(6-nitro-3-pyridinyl)oxy]benzoate?
The IUPAC name of methyl 4-fluoro-2-[(6-nitro-3-pyridinyl)oxy]benzoate (CID 67226297) is methyl 4-fluoro-2-[(6-nitro-3-pyridinyl)oxy]benzoate.
What is the SMILES notation for methyl 4-fluoro-2-[(6-nitro-3-pyridinyl)oxy]benzoate?
The canonical SMILES for methyl 4-fluoro-2-[(6-nitro-3-pyridinyl)oxy]benzoate is COC(=O)c1ccc(F)cc1Oc1ccc([N+](=O)[O-])nc1.
What is the InChIKey of methyl 4-fluoro-2-[(6-nitro-3-pyridinyl)oxy]benzoate?
The InChIKey is VRXOKVUTEQANNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O5/c1-20-13(17)10-4-2-8(14)6-11(10)21-9-3-5-12(15-7-9)16(18)19/h2-7H,1H3.
What are the key properties of methyl 4-fluoro-2-[(6-nitro-3-pyridinyl)oxy]benzoate?
methyl 4-fluoro-2-[(6-nitro-3-pyridinyl)oxy]benzoate has a molecular weight of 292.22 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-[(6-nitro-3-pyridinyl)oxy]benzoate is sourced from PubChem (CID 67226297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).