methyl 2-(2,6-dichloro-3-nitro-4-pyridinyl)acetate

C8H6Cl2N2O4 — CID 87452513

IUPACmethyl 2-(2,6-dichloro-3-nitro-4-pyridinyl)acetate
SMILESCOC(=O)Cc1cc(Cl)nc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C8H6Cl2N2O4/c1-16-6(13)3-4-2-5(9)11-8(10)7(4)12(14)15/h2H,3H2,1H3
InChIKeyBOIJCJZWACKAOX-UHFFFAOYSA-N
MW265.05 g/mol
LogP2.01
Rot. Bonds3

About methyl 2-(2,6-dichloro-3-nitro-4-pyridinyl)acetate

methyl 2-(2,6-dichloro-3-nitro-4-pyridinyl)acetate (PubChem CID 87452513) has the molecular formula C8H6Cl2N2O4 and a molecular weight of 265.05 g/mol. Its IUPAC name is methyl 2-(2,6-dichloro-3-nitro-4-pyridinyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2,6-dichloro-3-nitro-4-pyridinyl)acetate
PubChem CID87452513
Molecular FormulaC8H6Cl2N2O4
Molecular Weight265.05 g/mol
Exact Mass263.97
IUPAC Namemethyl 2-(2,6-dichloro-3-nitro-4-pyridinyl)acetate
SMILESCOC(=O)Cc1cc(Cl)nc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C8H6Cl2N2O4/c1-16-6(13)3-4-2-5(9)11-8(10)7(4)12(14)15/h2H,3H2,1H3
InChIKeyBOIJCJZWACKAOX-UHFFFAOYSA-N
XLogP2.01
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.05
LogP ≤ 52.01
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 2-(3,5-dichloro-2-nitrophenyl)acetate
CID 134890332
methyl 2-(3,5-difluoro-2-nitrophenyl)acetate
CID 121228600
methyl 2-(4-chloro-2-methyl-3-nitrophenyl)acetate
CID 171030192
methyl 2-(5-amino-3-methyl-2-nitrophenyl)acetate
CID 171030736
methyl 2-[4-chloro-6-(difluoromethyl)-5-nitro-2-pyridinyl]acetate
CID 134670969
methyl 2-[3-nitro-6-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 133087641
methyl 2-(4-chloro-6-nitro-2-pyridinyl)acetate
CID 133097720
methyl 2-[4-(difluoromethyl)-6-fluoro-3-nitro-2-pyridinyl]acetate
CID 133105165
methyl 2-[2-chloro-5-(chloromethyl)-3-nitrophenyl]acetate
CID 171016680
methyl 2-(3-chloro-4-cyano-2-nitrophenyl)acetate
CID 171029950
methyl 2-(3-formyl-5-methoxy-2-nitrophenyl)acetate
CID 171024296
4-bromo-2,6-dichloro-3-nitropyridine
CID 118338335

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,6-dichloro-3-nitro-4-pyridinyl)acetate?
The IUPAC name of methyl 2-(2,6-dichloro-3-nitro-4-pyridinyl)acetate (CID 87452513) is methyl 2-(2,6-dichloro-3-nitro-4-pyridinyl)acetate.
What is the SMILES notation for methyl 2-(2,6-dichloro-3-nitro-4-pyridinyl)acetate?
The canonical SMILES for methyl 2-(2,6-dichloro-3-nitro-4-pyridinyl)acetate is COC(=O)Cc1cc(Cl)nc(Cl)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-(2,6-dichloro-3-nitro-4-pyridinyl)acetate?
The InChIKey is BOIJCJZWACKAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2N2O4/c1-16-6(13)3-4-2-5(9)11-8(10)7(4)12(14)15/h2H,3H2,1H3.
What are the key properties of methyl 2-(2,6-dichloro-3-nitro-4-pyridinyl)acetate?
methyl 2-(2,6-dichloro-3-nitro-4-pyridinyl)acetate has a molecular weight of 265.05 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,6-dichloro-3-nitro-4-pyridinyl)acetate is sourced from PubChem (CID 87452513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).