methyl 2-[4-bromo-5-(difluoromethyl)-6-nitro-3-pyridinyl]acetate

C9H7BrF2N2O4 — CID 134675395

IUPACmethyl 2-[4-bromo-5-(difluoromethyl)-6-nitro-3-pyridinyl]acetate
SMILESCOC(=O)Cc1cnc([N+](=O)[O-])c(C(F)F)c1Br
InChIInChI=1S/C9H7BrF2N2O4/c1-18-5(15)2-4-3-13-9(14(16)17)6(7(4)10)8(11)12/h3,8H,2H2,1H3
InChIKeyDHZHZPIUNOYLLU-UHFFFAOYSA-N
MW325.07 g/mol
LogP2.41
Rot. Bonds4

About methyl 2-[4-bromo-5-(difluoromethyl)-6-nitro-3-pyridinyl]acetate

methyl 2-[4-bromo-5-(difluoromethyl)-6-nitro-3-pyridinyl]acetate (PubChem CID 134675395) has the molecular formula C9H7BrF2N2O4 and a molecular weight of 325.07 g/mol. Its IUPAC name is methyl 2-[4-bromo-5-(difluoromethyl)-6-nitro-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-bromo-5-(difluoromethyl)-6-nitro-3-pyridinyl]acetate
PubChem CID134675395
Molecular FormulaC9H7BrF2N2O4
Molecular Weight325.07 g/mol
Exact Mass323.96
IUPAC Namemethyl 2-[4-bromo-5-(difluoromethyl)-6-nitro-3-pyridinyl]acetate
SMILESCOC(=O)Cc1cnc([N+](=O)[O-])c(C(F)F)c1Br
InChIInChI=1S/C9H7BrF2N2O4/c1-18-5(15)2-4-3-13-9(14(16)17)6(7(4)10)8(11)12/h3,8H,2H2,1H3
InChIKeyDHZHZPIUNOYLLU-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'}

Analyze methyl 2-[4-bromo-5-(difluoromethyl)-6-nitro-3-pyridinyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[4-(difluoromethyl)-5-methyl-6-nitro-3-pyridinyl]acetate
CID 133098665
methyl 2-[5-amino-4-(difluoromethyl)-6-nitro-3-pyridinyl]acetate
CID 134673946
methyl 2-[4-(difluoromethyl)-5-iodo-2-nitro-3-pyridinyl]acetate
CID 133100899
methyl 2-[4-bromo-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetate
CID 134685267
methyl 2-[4,5-dibromo-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134673471
methyl 2-[5-(difluoromethyl)-6-iodo-4-nitro-3-pyridinyl]acetate
CID 133101538
methyl 2-[6-bromo-4-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate
CID 134674905
methyl 2-[6-bromo-4-chloro-5-(difluoromethyl)-3-pyridinyl]acetate
CID 134673608
methyl 2-[4-bromo-5-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134674686
5-(chloromethyl)-3-(difluoromethyl)-4-methoxy-2-nitropyridine
CID 130088105
[4-(difluoromethyl)-5-methoxy-6-nitro-3-pyridinyl]methanol
CID 118846519
2-[5-(difluoromethyl)-4-iodo-6-nitro-3-pyridinyl]acetic acid
CID 133101070

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-bromo-5-(difluoromethyl)-6-nitro-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[4-bromo-5-(difluoromethyl)-6-nitro-3-pyridinyl]acetate (CID 134675395) is methyl 2-[4-bromo-5-(difluoromethyl)-6-nitro-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[4-bromo-5-(difluoromethyl)-6-nitro-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[4-bromo-5-(difluoromethyl)-6-nitro-3-pyridinyl]acetate is COC(=O)Cc1cnc([N+](=O)[O-])c(C(F)F)c1Br.
What is the InChIKey of methyl 2-[4-bromo-5-(difluoromethyl)-6-nitro-3-pyridinyl]acetate?
The InChIKey is DHZHZPIUNOYLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF2N2O4/c1-18-5(15)2-4-3-13-9(14(16)17)6(7(4)10)8(11)12/h3,8H,2H2,1H3.
What are the key properties of methyl 2-[4-bromo-5-(difluoromethyl)-6-nitro-3-pyridinyl]acetate?
methyl 2-[4-bromo-5-(difluoromethyl)-6-nitro-3-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-[4-bromo-5-(difluoromethyl)-6-nitro-3-pyridinyl]acetate is sourced from PubChem (CID 134675395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).