methyl 2-(4-bromo-5-nitro-2-pyridinyl)acetate

C8H7BrN2O4 — CID 133098032

IUPACmethyl 2-(4-bromo-5-nitro-2-pyridinyl)acetate
SMILESCOC(=O)Cc1cc(Br)c([N+](=O)[O-])cn1
InChIInChI=1S/C8H7BrN2O4/c1-15-8(12)3-5-2-6(9)7(4-10-5)11(13)14/h2,4H,3H2,1H3
InChIKeyWQRDGGUYOILMJA-UHFFFAOYSA-N
MW275.06 g/mol
LogP1.47
Rot. Bonds3

About methyl 2-(4-bromo-5-nitro-2-pyridinyl)acetate

methyl 2-(4-bromo-5-nitro-2-pyridinyl)acetate (PubChem CID 133098032) has the molecular formula C8H7BrN2O4 and a molecular weight of 275.06 g/mol. Its IUPAC name is methyl 2-(4-bromo-5-nitro-2-pyridinyl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-5-nitro-2-pyridinyl)acetate
PubChem CID133098032
Molecular FormulaC8H7BrN2O4
Molecular Weight275.06 g/mol
Exact Mass273.96
IUPAC Namemethyl 2-(4-bromo-5-nitro-2-pyridinyl)acetate
SMILESCOC(=O)Cc1cc(Br)c([N+](=O)[O-])cn1
InChIInChI=1S/C8H7BrN2O4/c1-15-8(12)3-5-2-6(9)7(4-10-5)11(13)14/h2,4H,3H2,1H3
InChIKeyWQRDGGUYOILMJA-UHFFFAOYSA-N
XLogP1.47
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.06
LogP ≤ 51.47
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-nitro-2-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-[5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate
CID 134673326
methyl 2-(2-methoxy-5-nitro-4-pyridinyl)acetate
CID 11333606
methyl 2-(4-bromo-2-formyl-5-nitrophenyl)acetate
CID 171015081
methyl 2-[5-bromo-4-(trifluoromethyl)-2-pyridinyl]acetate
CID 133097941
methyl 2-(5-hydroxy-3-nitro-2-pyridinyl)acetate
CID 133097183
methyl 2-(6-bromo-4-nitro-2-pyridinyl)acetate
CID 133097972
methyl 2-(4-chloro-6-nitro-2-pyridinyl)acetate
CID 133097720
methyl 2-[6-bromo-5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate
CID 134675383
methyl 2-(4-hydroxy-3,5-dinitrophenyl)acetate
CID 22938302
methyl 2-(4-bromo-3-chloro-5-nitrophenyl)acetate
CID 171011086
methyl 2-[5-(bromomethyl)-2-fluoro-4-nitrophenyl]acetate
CID 171018826
methyl 2-[3-chloro-2-(difluoromethyl)-5-nitro-4-pyridinyl]acetate
CID 134674401

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-5-nitro-2-pyridinyl)acetate?
The IUPAC name of methyl 2-(4-bromo-5-nitro-2-pyridinyl)acetate (CID 133098032) is methyl 2-(4-bromo-5-nitro-2-pyridinyl)acetate.
What is the SMILES notation for methyl 2-(4-bromo-5-nitro-2-pyridinyl)acetate?
The canonical SMILES for methyl 2-(4-bromo-5-nitro-2-pyridinyl)acetate is COC(=O)Cc1cc(Br)c([N+](=O)[O-])cn1.
What is the InChIKey of methyl 2-(4-bromo-5-nitro-2-pyridinyl)acetate?
The InChIKey is WQRDGGUYOILMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O4/c1-15-8(12)3-5-2-6(9)7(4-10-5)11(13)14/h2,4H,3H2,1H3.
What are the key properties of methyl 2-(4-bromo-5-nitro-2-pyridinyl)acetate?
methyl 2-(4-bromo-5-nitro-2-pyridinyl)acetate has a molecular weight of 275.06 g/mol, XLogP of 1.47, 3 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-nitro-2-pyridinyl)acetate is sourced from PubChem (CID 133098032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).