methyl 2-[(2-chloro-5-nitro-4-pyridinyl)oxy]acetate

C8H7ClN2O5 — CID 118278448

IUPACmethyl 2-[(2-chloro-5-nitro-4-pyridinyl)oxy]acetate
SMILESCOC(=O)COc1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C8H7ClN2O5/c1-15-8(12)4-16-6-2-7(9)10-3-5(6)11(13)14/h2-3H,4H2,1H3
InChIKeyCJFFYXRJNDKASQ-UHFFFAOYSA-N
MW246.61 g/mol
LogP1.20
Rot. Bonds4

About methyl 2-[(2-chloro-5-nitro-4-pyridinyl)oxy]acetate

methyl 2-[(2-chloro-5-nitro-4-pyridinyl)oxy]acetate (PubChem CID 118278448) has the molecular formula C8H7ClN2O5 and a molecular weight of 246.61 g/mol. Its IUPAC name is methyl 2-[(2-chloro-5-nitro-4-pyridinyl)oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-chloro-5-nitro-4-pyridinyl)oxy]acetate
PubChem CID118278448
Molecular FormulaC8H7ClN2O5
Molecular Weight246.61 g/mol
Exact Mass246.00
IUPAC Namemethyl 2-[(2-chloro-5-nitro-4-pyridinyl)oxy]acetate
SMILESCOC(=O)COc1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C8H7ClN2O5/c1-15-8(12)4-16-6-2-7(9)10-3-5(6)11(13)14/h2-3H,4H2,1H3
InChIKeyCJFFYXRJNDKASQ-UHFFFAOYSA-N
XLogP1.20
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.61
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]oxy]acetate
CID 126645382
methyl 2-[5-fluoro-4-(hydroxymethyl)-2-nitrophenoxy]acetate
CID 176611679
methyl 2-(2-methoxy-5-nitro-4-pyridinyl)acetate
CID 11333606
methyl 2-[5-bromo-4-(difluoromethyl)-2-nitrophenoxy]acetate
CID 171809183
methyl 2-[4-(1-hydroxyethyl)-2-nitrophenoxy]acetate
CID 176611664
2-chloro-5-nitro-4-phenoxypyridine
CID 91620332
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]acetate
CID 70481776
2-[(2-chloro-5-nitro-4-pyridinyl)amino]acetonitrile
CID 170737437
N-(4-ethoxy-5-nitro-2-pyridinyl)acetamide
CID 23966737
2-chloro-4-cyclopentyloxy-5-nitropyridine
CID 170737664
methyl 2-[2-[5-(2-chlorophenoxy)-2-nitrophenoxy]phenoxy]acetate
CID 57130868
4-[(1-methylcyclopropyl)methyl]-2-nitrophenol;methyl 2-[4-[(1-methylcyclopropyl)methyl]-2-nitrophenoxy]acetate
CID 158827062

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloro-5-nitro-4-pyridinyl)oxy]acetate?
The IUPAC name of methyl 2-[(2-chloro-5-nitro-4-pyridinyl)oxy]acetate (CID 118278448) is methyl 2-[(2-chloro-5-nitro-4-pyridinyl)oxy]acetate.
What is the SMILES notation for methyl 2-[(2-chloro-5-nitro-4-pyridinyl)oxy]acetate?
The canonical SMILES for methyl 2-[(2-chloro-5-nitro-4-pyridinyl)oxy]acetate is COC(=O)COc1cc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[(2-chloro-5-nitro-4-pyridinyl)oxy]acetate?
The InChIKey is CJFFYXRJNDKASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O5/c1-15-8(12)4-16-6-2-7(9)10-3-5(6)11(13)14/h2-3H,4H2,1H3.
What are the key properties of methyl 2-[(2-chloro-5-nitro-4-pyridinyl)oxy]acetate?
methyl 2-[(2-chloro-5-nitro-4-pyridinyl)oxy]acetate has a molecular weight of 246.61 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloro-5-nitro-4-pyridinyl)oxy]acetate is sourced from PubChem (CID 118278448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).