methyl 2-[(6-bromo-3-nitro-2-pyridinyl)oxy]-3,3,3-trifluoropropanoate

C9H6BrF3N2O5 — CID 162494162

IUPACmethyl 2-[(6-bromo-3-nitro-2-pyridinyl)oxy]-3,3,3-trifluoropropanoate
SMILESCOC(=O)C(Oc1nc(Br)ccc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C9H6BrF3N2O5/c1-19-8(16)6(9(11,12)13)20-7-4(15(17)18)2-3-5(10)14-7/h2-3,6H,1H3
InChIKeyMYHNSBWMCJZHFB-UHFFFAOYSA-N
MW359.05 g/mol
LogP2.23
Rot. Bonds4

About methyl 2-[(6-bromo-3-nitro-2-pyridinyl)oxy]-3,3,3-trifluoropropanoate

methyl 2-[(6-bromo-3-nitro-2-pyridinyl)oxy]-3,3,3-trifluoropropanoate (PubChem CID 162494162) has the molecular formula C9H6BrF3N2O5 and a molecular weight of 359.05 g/mol. Its IUPAC name is methyl 2-[(6-bromo-3-nitro-2-pyridinyl)oxy]-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Namemethyl 2-[(6-bromo-3-nitro-2-pyridinyl)oxy]-3,3,3-trifluoropropanoate
PubChem CID162494162
Molecular FormulaC9H6BrF3N2O5
Molecular Weight359.05 g/mol
Exact Mass357.94
IUPAC Namemethyl 2-[(6-bromo-3-nitro-2-pyridinyl)oxy]-3,3,3-trifluoropropanoate
SMILESCOC(=O)C(Oc1nc(Br)ccc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C9H6BrF3N2O5/c1-19-8(16)6(9(11,12)13)20-7-4(15(17)18)2-3-5(10)14-7/h2-3,6H,1H3
InChIKeyMYHNSBWMCJZHFB-UHFFFAOYSA-N
XLogP2.23
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.05
LogP ≤ 52.23
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 (2R)-2-[(6-bromo-3-nitro-2-pyridinyl)amino]propanoate
CID 149218444
2-(difluoromethoxy)-6-methoxy-3-nitropyridine
CID 153376192
6-bromo-2-fluoro-3-nitropyridine
CID 119085951
6-bromo-3-nitro-2-phenoxypyridine
CID 58390516
methyl (2S)-2-amino-3-[4-nitro-3-(trifluoromethyl)phenyl]propanoate
CID 171238295
methyl (2R)-2-amino-3-[2-nitro-5-(trifluoromethyl)phenyl]propanoate
CID 171238261
methyl (2R)-2-[4-nitro-3-(trifluoromethyl)phenyl]propanoate
CID 124507305
(5-nitro-6-propan-2-yloxy-2-pyridinyl)hydrazine
CID 80911273
6-bromo-3-nitro-2-(trifluoromethylsulfanyl)pyridine
CID 133097947
methyl 2-bromo-3-(4-bromo-3-nitrophenyl)propanoate
CID 83197950
dimethyl 2-(3-bromo-4-nitrophenyl)propanedioate
CID 59771304
6-methoxy-5-nitropyridine-2-carboxamide
CID 55252610

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-bromo-3-nitro-2-pyridinyl)oxy]-3,3,3-trifluoropropanoate?
The IUPAC name of methyl 2-[(6-bromo-3-nitro-2-pyridinyl)oxy]-3,3,3-trifluoropropanoate (CID 162494162) is methyl 2-[(6-bromo-3-nitro-2-pyridinyl)oxy]-3,3,3-trifluoropropanoate.
What is the SMILES notation for methyl 2-[(6-bromo-3-nitro-2-pyridinyl)oxy]-3,3,3-trifluoropropanoate?
The canonical SMILES for methyl 2-[(6-bromo-3-nitro-2-pyridinyl)oxy]-3,3,3-trifluoropropanoate is COC(=O)C(Oc1nc(Br)ccc1[N+](=O)[O-])C(F)(F)F.
What is the InChIKey of methyl 2-[(6-bromo-3-nitro-2-pyridinyl)oxy]-3,3,3-trifluoropropanoate?
The InChIKey is MYHNSBWMCJZHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3N2O5/c1-19-8(16)6(9(11,12)13)20-7-4(15(17)18)2-3-5(10)14-7/h2-3,6H,1H3.
What are the key properties of methyl 2-[(6-bromo-3-nitro-2-pyridinyl)oxy]-3,3,3-trifluoropropanoate?
methyl 2-[(6-bromo-3-nitro-2-pyridinyl)oxy]-3,3,3-trifluoropropanoate has a molecular weight of 359.05 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-bromo-3-nitro-2-pyridinyl)oxy]-3,3,3-trifluoropropanoate is sourced from PubChem (CID 162494162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).