methyl 2-[5-bromo-3-(difluoromethyl)-6-nitro-2-pyridinyl]acetate

C9H7BrF2N2O4 — CID 134670862

IUPACmethyl 2-[5-bromo-3-(difluoromethyl)-6-nitro-2-pyridinyl]acetate
SMILESCOC(=O)Cc1nc([N+](=O)[O-])c(Br)cc1C(F)F
InChIInChI=1S/C9H7BrF2N2O4/c1-18-7(15)3-6-4(8(11)12)2-5(10)9(13-6)14(16)17/h2,8H,3H2,1H3
InChIKeyWCWLKMHWYLMSFJ-UHFFFAOYSA-N
MW325.07 g/mol
LogP2.41
Rot. Bonds4

About methyl 2-[5-bromo-3-(difluoromethyl)-6-nitro-2-pyridinyl]acetate

methyl 2-[5-bromo-3-(difluoromethyl)-6-nitro-2-pyridinyl]acetate (PubChem CID 134670862) has the molecular formula C9H7BrF2N2O4 and a molecular weight of 325.07 g/mol. Its IUPAC name is methyl 2-[5-bromo-3-(difluoromethyl)-6-nitro-2-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-3-(difluoromethyl)-6-nitro-2-pyridinyl]acetate
PubChem CID134670862
Molecular FormulaC9H7BrF2N2O4
Molecular Weight325.07 g/mol
Exact Mass323.96
IUPAC Namemethyl 2-[5-bromo-3-(difluoromethyl)-6-nitro-2-pyridinyl]acetate
SMILESCOC(=O)Cc1nc([N+](=O)[O-])c(Br)cc1C(F)F
InChIInChI=1S/C9H7BrF2N2O4/c1-18-7(15)3-6-4(8(11)12)2-5(10)9(13-6)14(16)17/h2,8H,3H2,1H3
InChIKeyWCWLKMHWYLMSFJ-UHFFFAOYSA-N
XLogP2.41
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.07
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(difluoromethyl)-3-iodo-6-nitro-2-pyridinyl]acetate
CID 133101665
methyl 2-[6-(aminomethyl)-5-bromo-3-(difluoromethyl)-2-pyridinyl]acetate
CID 134670892
methyl 2-[3-bromo-6-(bromomethyl)-5-(difluoromethyl)-2-pyridinyl]acetate
CID 134674702
methyl 2-[4-(difluoromethyl)-6-fluoro-3-nitro-2-pyridinyl]acetate
CID 133105165
methyl 2-[4-(difluoromethyl)-5-fluoro-6-nitro-2-pyridinyl]acetate
CID 133104656
methyl 2-[3-bromo-4-(difluoromethyl)-6-methyl-2-pyridinyl]acetate
CID 134675923
methyl 2-[6-bromo-3-(difluoromethyl)-2-pyridinyl]acetate
CID 134671182
methyl 2-[3-bromo-6-cyano-5-(difluoromethyl)-2-pyridinyl]acetate
CID 171029560
methyl 2-[5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate
CID 134673326
methyl 2-[3-(difluoromethyl)-6-methyl-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 171029249
5-bromo-3-(difluoromethyl)-6-nitropyridin-2-amine
CID 119014971
methyl 2-[6-(difluoromethyl)-4-fluoro-2-nitro-3-pyridinyl]acetate
CID 133105138

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-3-(difluoromethyl)-6-nitro-2-pyridinyl]acetate?
The IUPAC name of methyl 2-[5-bromo-3-(difluoromethyl)-6-nitro-2-pyridinyl]acetate (CID 134670862) is methyl 2-[5-bromo-3-(difluoromethyl)-6-nitro-2-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[5-bromo-3-(difluoromethyl)-6-nitro-2-pyridinyl]acetate?
The canonical SMILES for methyl 2-[5-bromo-3-(difluoromethyl)-6-nitro-2-pyridinyl]acetate is COC(=O)Cc1nc([N+](=O)[O-])c(Br)cc1C(F)F.
What is the InChIKey of methyl 2-[5-bromo-3-(difluoromethyl)-6-nitro-2-pyridinyl]acetate?
The InChIKey is WCWLKMHWYLMSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF2N2O4/c1-18-7(15)3-6-4(8(11)12)2-5(10)9(13-6)14(16)17/h2,8H,3H2,1H3.
What are the key properties of methyl 2-[5-bromo-3-(difluoromethyl)-6-nitro-2-pyridinyl]acetate?
methyl 2-[5-bromo-3-(difluoromethyl)-6-nitro-2-pyridinyl]acetate has a molecular weight of 325.07 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-3-(difluoromethyl)-6-nitro-2-pyridinyl]acetate is sourced from PubChem (CID 134670862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).