methyl 2-[6-bromo-5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate

C9H7BrF2N2O4 — CID 134675383

IUPACmethyl 2-[6-bromo-5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate
SMILESCOC(=O)Cc1cc([N+](=O)[O-])c(C(F)F)c(Br)n1
InChIInChI=1S/C9H7BrF2N2O4/c1-18-6(15)3-4-2-5(14(16)17)7(9(11)12)8(10)13-4/h2,9H,3H2,1H3
InChIKeyKMDSXKPFVKGMOU-UHFFFAOYSA-N
MW325.07 g/mol
LogP2.41
Rot. Bonds4

About methyl 2-[6-bromo-5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate

methyl 2-[6-bromo-5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate (PubChem CID 134675383) has the molecular formula C9H7BrF2N2O4 and a molecular weight of 325.07 g/mol. Its IUPAC name is methyl 2-[6-bromo-5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-bromo-5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate
PubChem CID134675383
Molecular FormulaC9H7BrF2N2O4
Molecular Weight325.07 g/mol
Exact Mass323.96
IUPAC Namemethyl 2-[6-bromo-5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate
SMILESCOC(=O)Cc1cc([N+](=O)[O-])c(C(F)F)c(Br)n1
InChIInChI=1S/C9H7BrF2N2O4/c1-18-6(15)3-4-2-5(14(16)17)7(9(11)12)8(10)13-4/h2,9H,3H2,1H3
InChIKeyKMDSXKPFVKGMOU-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': '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-(difluoromethyl)-4-nitro-2-pyridinyl]acetate
CID 134673326
2-[5-(difluoromethyl)-6-methoxy-4-nitro-2-pyridinyl]acetic acid
CID 133098992
methyl 2-[6-bromo-4-(difluoromethyl)-5-methyl-2-pyridinyl]acetate
CID 134675916
methyl 2-[6-bromo-4-(difluoromethyl)-5-iodo-2-pyridinyl]acetate
CID 134685061
methyl 2-[5-(difluoromethyl)-4-nitro-6-oxo-1H-pyridin-2-yl]acetate
CID 133102659
methyl 2-[4-chloro-6-(difluoromethyl)-5-nitro-2-pyridinyl]acetate
CID 134670969
methyl 2-[4-(difluoromethyl)-5-fluoro-6-nitro-2-pyridinyl]acetate
CID 133104656
methyl 2-[4-(difluoromethyl)-6-fluoro-5-nitro-2-pyridinyl]acetate
CID 133105164
methyl 2-(6-bromo-4-nitro-2-pyridinyl)acetate
CID 133097972
ethyl 2-[5-(difluoromethyl)-4-nitro-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134682803
methyl 2-[2-bromo-6-chloro-3-(difluoromethyl)-4-pyridinyl]acetate
CID 134685850
methyl 2-(4-bromo-5-nitro-2-pyridinyl)acetate
CID 133098032

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-bromo-5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate?
The IUPAC name of methyl 2-[6-bromo-5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate (CID 134675383) is methyl 2-[6-bromo-5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[6-bromo-5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate?
The canonical SMILES for methyl 2-[6-bromo-5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate is COC(=O)Cc1cc([N+](=O)[O-])c(C(F)F)c(Br)n1.
What is the InChIKey of methyl 2-[6-bromo-5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate?
The InChIKey is KMDSXKPFVKGMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF2N2O4/c1-18-6(15)3-4-2-5(14(16)17)7(9(11)12)8(10)13-4/h2,9H,3H2,1H3.
What are the key properties of methyl 2-[6-bromo-5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate?
methyl 2-[6-bromo-5-(difluoromethyl)-4-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-[6-bromo-5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate is sourced from PubChem (CID 134675383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).