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

C9H9BrN2O4 — CID 133097982

IUPACethyl 2-(4-bromo-6-nitro-2-pyridinyl)acetate
SMILESCCOC(=O)Cc1cc(Br)cc([N+](=O)[O-])n1
InChIInChI=1S/C9H9BrN2O4/c1-2-16-9(13)5-7-3-6(10)4-8(11-7)12(14)15/h3-4H,2,5H2,1H3
InChIKeyJBMSJWMQPGLBCG-UHFFFAOYSA-N
MW289.09 g/mol
LogP1.86
Rot. Bonds4

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

ethyl 2-(4-bromo-6-nitro-2-pyridinyl)acetate (PubChem CID 133097982) has the molecular formula C9H9BrN2O4 and a molecular weight of 289.09 g/mol. Its IUPAC name is ethyl 2-(4-bromo-6-nitro-2-pyridinyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-6-nitro-2-pyridinyl)acetate
PubChem CID133097982
Molecular FormulaC9H9BrN2O4
Molecular Weight289.09 g/mol
Exact Mass287.97
IUPAC Nameethyl 2-(4-bromo-6-nitro-2-pyridinyl)acetate
SMILESCCOC(=O)Cc1cc(Br)cc([N+](=O)[O-])n1
InChIInChI=1S/C9H9BrN2O4/c1-2-16-9(13)5-7-3-6(10)4-8(11-7)12(14)15/h3-4H,2,5H2,1H3
InChIKeyJBMSJWMQPGLBCG-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-bromo-6-nitro-3-pyridinyl)acetate
CID 133097965
methyl 2-(4-chloro-6-nitro-2-pyridinyl)acetate
CID 133097720
ethyl 2-[4-(difluoromethyl)-2-fluoro-6-nitro-3-pyridinyl]acetate
CID 133104916
ethyl 2-(4-bromo-2-fluoro-6-nitrophenyl)acetate
CID 134633256
ethyl 2-[5-bromo-6-chloro-4-(difluoromethyl)-2-pyridinyl]acetate
CID 134675410
ethyl 2-[3-(difluoromethyl)-4-methyl-6-nitro-2-pyridinyl]acetate
CID 133099088
ethyl 2-(4,5-dibromo-2-nitrophenyl)acetate
CID 171006397
ethyl 2-(5-hydroxy-6-nitro-2-pyridinyl)acetate
CID 133096630
ethyl 2-[6-(difluoromethyl)-4-iodo-5-nitro-2-pyridinyl]acetate
CID 133100905
ethyl 2-[6-(aminomethyl)-5-bromo-4-(difluoromethyl)-2-pyridinyl]acetate
CID 134686052
ethyl 2-[2-cyano-4-(difluoromethyl)-6-nitro-3-pyridinyl]acetate
CID 134671082
ethyl 2-(5-methyl-3-nitropyrazol-1-yl)acetate
CID 771926

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-6-nitro-2-pyridinyl)acetate?
The IUPAC name of ethyl 2-(4-bromo-6-nitro-2-pyridinyl)acetate (CID 133097982) is ethyl 2-(4-bromo-6-nitro-2-pyridinyl)acetate.
What is the SMILES notation for ethyl 2-(4-bromo-6-nitro-2-pyridinyl)acetate?
The canonical SMILES for ethyl 2-(4-bromo-6-nitro-2-pyridinyl)acetate is CCOC(=O)Cc1cc(Br)cc([N+](=O)[O-])n1.
What is the InChIKey of ethyl 2-(4-bromo-6-nitro-2-pyridinyl)acetate?
The InChIKey is JBMSJWMQPGLBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O4/c1-2-16-9(13)5-7-3-6(10)4-8(11-7)12(14)15/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-(4-bromo-6-nitro-2-pyridinyl)acetate?
ethyl 2-(4-bromo-6-nitro-2-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-2-pyridinyl)acetate is sourced from PubChem (CID 133097982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).