ethyl 2-(4-bromo-6-nitro-3-pyridinyl)acetate

C9H9BrN2O4 — CID 133097965

IUPACethyl 2-(4-bromo-6-nitro-3-pyridinyl)acetate
SMILESCCOC(=O)Cc1cnc([N+](=O)[O-])cc1Br
InChIInChI=1S/C9H9BrN2O4/c1-2-16-9(13)3-6-5-11-8(12(14)15)4-7(6)10/h4-5H,2-3H2,1H3
InChIKeyQFGMWZSCYKUTCR-UHFFFAOYSA-N
MW289.09 g/mol
LogP1.86
Rot. Bonds4

About ethyl 2-(4-bromo-6-nitro-3-pyridinyl)acetate

ethyl 2-(4-bromo-6-nitro-3-pyridinyl)acetate (PubChem CID 133097965) has the molecular formula C9H9BrN2O4 and a molecular weight of 289.09 g/mol. Its IUPAC name is ethyl 2-(4-bromo-6-nitro-3-pyridinyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-6-nitro-3-pyridinyl)acetate
PubChem CID133097965
Molecular FormulaC9H9BrN2O4
Molecular Weight289.09 g/mol
Exact Mass287.97
IUPAC Nameethyl 2-(4-bromo-6-nitro-3-pyridinyl)acetate
SMILESCCOC(=O)Cc1cnc([N+](=O)[O-])cc1Br
InChIInChI=1S/C9H9BrN2O4/c1-2-16-9(13)3-6-5-11-8(12(14)15)4-7(6)10/h4-5H,2-3H2,1H3
InChIKeyQFGMWZSCYKUTCR-UHFFFAOYSA-N
XLogP1.86
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.09
LogP ≤ 51.86
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

ethyl 2-(4,6-dibromo-3-pyridinyl)acetate
CID 133097252
ethyl 2-(4-bromo-6-fluoro-3-pyridinyl)acetate
CID 133098174
ethyl 2-[4-bromo-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 133097919
ethyl 2-(4,5-dibromo-2-nitrophenyl)acetate
CID 171006397
ethyl 2-[4-bromo-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134672940
4-bromo-5-(fluoromethyl)-2-nitropyridine
CID 118811714
4-bromo-5-(chloromethyl)-2-nitropyridine
CID 118827535
ethyl 2-(4-bromo-6-nitro-2-pyridinyl)acetate
CID 133097982
ethyl 2-[2-bromo-4-(4-nitrophenoxy)phenyl]acetate
CID 70985146
ethyl 4-chloro-6-nitropyridine-3-carboxylate
CID 133097798
ethyl 2-(4-bromo-2-fluoro-3-nitrophenyl)acetate
CID 134633251
ethyl 2-(5-bromo-2-methyl-3-pyridinyl)acetate
CID 133098025

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-6-nitro-3-pyridinyl)acetate?
The IUPAC name of ethyl 2-(4-bromo-6-nitro-3-pyridinyl)acetate (CID 133097965) is ethyl 2-(4-bromo-6-nitro-3-pyridinyl)acetate.
What is the SMILES notation for ethyl 2-(4-bromo-6-nitro-3-pyridinyl)acetate?
The canonical SMILES for ethyl 2-(4-bromo-6-nitro-3-pyridinyl)acetate is CCOC(=O)Cc1cnc([N+](=O)[O-])cc1Br.
What is the InChIKey of ethyl 2-(4-bromo-6-nitro-3-pyridinyl)acetate?
The InChIKey is QFGMWZSCYKUTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O4/c1-2-16-9(13)3-6-5-11-8(12(14)15)4-7(6)10/h4-5H,2-3H2,1H3.
What are the key properties of ethyl 2-(4-bromo-6-nitro-3-pyridinyl)acetate?
ethyl 2-(4-bromo-6-nitro-3-pyridinyl)acetate has a molecular weight of 289.09 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-6-nitro-3-pyridinyl)acetate is sourced from PubChem (CID 133097965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).