methyl 6-chloro-2-(2,2-difluoroethoxy)-5-nitropyridine-3-carboxylate

C9H7ClF2N2O5 — CID 86669290

IUPACmethyl 6-chloro-2-(2,2-difluoroethoxy)-5-nitropyridine-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(Cl)nc1OCC(F)F
InChIInChI=1S/C9H7ClF2N2O5/c1-18-9(15)4-2-5(14(16)17)7(10)13-8(4)19-3-6(11)12/h2,6H,3H2,1H3
InChIKeyGOPBLEZFHYVNDX-UHFFFAOYSA-N
MW296.61 g/mol
LogP2.07
Rot. Bonds5

About methyl 6-chloro-2-(2,2-difluoroethoxy)-5-nitropyridine-3-carboxylate

methyl 6-chloro-2-(2,2-difluoroethoxy)-5-nitropyridine-3-carboxylate (PubChem CID 86669290) has the molecular formula C9H7ClF2N2O5 and a molecular weight of 296.61 g/mol. Its IUPAC name is methyl 6-chloro-2-(2,2-difluoroethoxy)-5-nitropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-2-(2,2-difluoroethoxy)-5-nitropyridine-3-carboxylate
PubChem CID86669290
Molecular FormulaC9H7ClF2N2O5
Molecular Weight296.61 g/mol
Exact Mass296.00
IUPAC Namemethyl 6-chloro-2-(2,2-difluoroethoxy)-5-nitropyridine-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(Cl)nc1OCC(F)F
InChIInChI=1S/C9H7ClF2N2O5/c1-18-9(15)4-2-5(14(16)17)7(10)13-8(4)19-3-6(11)12/h2,6H,3H2,1H3
InChIKeyGOPBLEZFHYVNDX-UHFFFAOYSA-N
XLogP2.07
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.61
LogP ≤ 52.07
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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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-2-(2,2-difluoroethoxy)-5-nitropyridine-3-carboxylate?
The IUPAC name of methyl 6-chloro-2-(2,2-difluoroethoxy)-5-nitropyridine-3-carboxylate (CID 86669290) is methyl 6-chloro-2-(2,2-difluoroethoxy)-5-nitropyridine-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-2-(2,2-difluoroethoxy)-5-nitropyridine-3-carboxylate?
The canonical SMILES for methyl 6-chloro-2-(2,2-difluoroethoxy)-5-nitropyridine-3-carboxylate is COC(=O)c1cc([N+](=O)[O-])c(Cl)nc1OCC(F)F.
What is the InChIKey of methyl 6-chloro-2-(2,2-difluoroethoxy)-5-nitropyridine-3-carboxylate?
The InChIKey is GOPBLEZFHYVNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2N2O5/c1-18-9(15)4-2-5(14(16)17)7(10)13-8(4)19-3-6(11)12/h2,6H,3H2,1H3.
What are the key properties of methyl 6-chloro-2-(2,2-difluoroethoxy)-5-nitropyridine-3-carboxylate?
methyl 6-chloro-2-(2,2-difluoroethoxy)-5-nitropyridine-3-carboxylate has a molecular weight of 296.61 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-2-(2,2-difluoroethoxy)-5-nitropyridine-3-carboxylate is sourced from PubChem (CID 86669290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).