methyl 2-(6-bromo-4-nitro-2-pyridinyl)acetate

C8H7BrN2O4 — CID 133097972

IUPACmethyl 2-(6-bromo-4-nitro-2-pyridinyl)acetate
SMILESCOC(=O)Cc1cc([N+](=O)[O-])cc(Br)n1
InChIInChI=1S/C8H7BrN2O4/c1-15-8(12)3-5-2-6(11(13)14)4-7(9)10-5/h2,4H,3H2,1H3
InChIKeySRSGZVLIGWGHAM-UHFFFAOYSA-N
MW275.06 g/mol
LogP1.47
Rot. Bonds3

About methyl 2-(6-bromo-4-nitro-2-pyridinyl)acetate

methyl 2-(6-bromo-4-nitro-2-pyridinyl)acetate (PubChem CID 133097972) has the molecular formula C8H7BrN2O4 and a molecular weight of 275.06 g/mol. Its IUPAC name is methyl 2-(6-bromo-4-nitro-2-pyridinyl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-bromo-4-nitro-2-pyridinyl)acetate
PubChem CID133097972
Molecular FormulaC8H7BrN2O4
Molecular Weight275.06 g/mol
Exact Mass273.96
IUPAC Namemethyl 2-(6-bromo-4-nitro-2-pyridinyl)acetate
SMILESCOC(=O)Cc1cc([N+](=O)[O-])cc(Br)n1
InChIInChI=1S/C8H7BrN2O4/c1-15-8(12)3-5-2-6(11(13)14)4-7(9)10-5/h2,4H,3H2,1H3
InChIKeySRSGZVLIGWGHAM-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': '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

2-bromo-6-ethyl-4-nitropyridine
CID 91102735
methyl 2-(6-bromo-4-methoxy-2-pyridinyl)acetate
CID 133098108
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-bromo-5-nitro-2-pyridinyl)acetate
CID 133098032
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-[4-chloro-6-(difluoromethyl)-5-nitro-2-pyridinyl]acetate
CID 134670969
methyl 2-[6-bromo-4-(difluoromethyl)-5-iodo-2-pyridinyl]acetate
CID 134685061
methyl 2-(2-fluoro-3-methyl-5-nitrophenyl)acetate
CID 171030398
methyl 2-(2-methyl-4-nitrophenyl)acetate
CID 10081813
ethane;methyl 6-(hydroxymethyl)-4-nitropyridine-2-carboxylate
CID 178006746

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-bromo-4-nitro-2-pyridinyl)acetate?
The IUPAC name of methyl 2-(6-bromo-4-nitro-2-pyridinyl)acetate (CID 133097972) is methyl 2-(6-bromo-4-nitro-2-pyridinyl)acetate.
What is the SMILES notation for methyl 2-(6-bromo-4-nitro-2-pyridinyl)acetate?
The canonical SMILES for methyl 2-(6-bromo-4-nitro-2-pyridinyl)acetate is COC(=O)Cc1cc([N+](=O)[O-])cc(Br)n1.
What is the InChIKey of methyl 2-(6-bromo-4-nitro-2-pyridinyl)acetate?
The InChIKey is SRSGZVLIGWGHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O4/c1-15-8(12)3-5-2-6(11(13)14)4-7(9)10-5/h2,4H,3H2,1H3.
What are the key properties of methyl 2-(6-bromo-4-nitro-2-pyridinyl)acetate?
methyl 2-(6-bromo-4-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-(6-bromo-4-nitro-2-pyridinyl)acetate is sourced from PubChem (CID 133097972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).