ethyl 2-(3-bromo-5-nitro-2-oxo-1-pyridinyl)acetate

C9H9BrN2O5 — CID 112699852

IUPACethyl 2-(3-bromo-5-nitro-2-oxo-1-pyridinyl)acetate
SMILESCCOC(=O)Cn1cc([N+](=O)[O-])cc(Br)c1=O
InChIInChI=1S/C9H9BrN2O5/c1-2-17-8(13)5-11-4-6(12(15)16)3-7(10)9(11)14/h3-4H,2,5H2,1H3
InChIKeyGYONCMDRJBOONT-UHFFFAOYSA-N
MW305.08 g/mol
LogP1.08
Rot. Bonds4

About ethyl 2-(3-bromo-5-nitro-2-oxo-1-pyridinyl)acetate

ethyl 2-(3-bromo-5-nitro-2-oxo-1-pyridinyl)acetate (PubChem CID 112699852) has the molecular formula C9H9BrN2O5 and a molecular weight of 305.08 g/mol. Its IUPAC name is ethyl 2-(3-bromo-5-nitro-2-oxo-1-pyridinyl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-5-nitro-2-oxo-1-pyridinyl)acetate
PubChem CID112699852
Molecular FormulaC9H9BrN2O5
Molecular Weight305.08 g/mol
Exact Mass303.97
IUPAC Nameethyl 2-(3-bromo-5-nitro-2-oxo-1-pyridinyl)acetate
SMILESCCOC(=O)Cn1cc([N+](=O)[O-])cc(Br)c1=O
InChIInChI=1S/C9H9BrN2O5/c1-2-17-8(13)5-11-4-6(12(15)16)3-7(10)9(11)14/h3-4H,2,5H2,1H3
InChIKeyGYONCMDRJBOONT-UHFFFAOYSA-N
XLogP1.08
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.08
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-(3-bromo-5-nitro-2-oxo-1-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

ethyl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetate
CID 84570724
3-bromo-5-nitro-1-(2-oxobutyl)pyridin-2-one
CID 115687189
ethyl 2-(4-bromo-5-nitro-2-oxo-1-pyridinyl)acetate
CID 169214337
3-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitropyridin-2-one
CID 115687185
3-bromo-1-(4-hydroxybutyl)-5-nitropyridin-2-one
CID 104505940
ethyl 4-(3,5-dibromo-2-oxo-1-pyridinyl)-3-oxobutanoate
CID 113413565
3-bromo-1-[2-(4-chlorophenyl)-2-oxoethyl]-5-nitropyridin-2-one
CID 115687188
3-bromo-1-[2-(4-iodophenyl)-2-oxoethyl]-5-nitropyridin-2-one
CID 104505911
butan-2-yl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)acetate
CID 84570723
3-bromo-5-nitro-1-[2-(propylamino)ethyl]pyridin-2-one
CID 113420333
N-benzyl-2-(3-bromo-5-nitro-2-oxo-1-pyridinyl)-N-phenylacetamide
CID 71856381
3-bromo-5-nitro-1-(4-sulfanylbutyl)pyridin-2-one
CID 104506088

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-5-nitro-2-oxo-1-pyridinyl)acetate?
The IUPAC name of ethyl 2-(3-bromo-5-nitro-2-oxo-1-pyridinyl)acetate (CID 112699852) is ethyl 2-(3-bromo-5-nitro-2-oxo-1-pyridinyl)acetate.
What is the SMILES notation for ethyl 2-(3-bromo-5-nitro-2-oxo-1-pyridinyl)acetate?
The canonical SMILES for ethyl 2-(3-bromo-5-nitro-2-oxo-1-pyridinyl)acetate is CCOC(=O)Cn1cc([N+](=O)[O-])cc(Br)c1=O.
What is the InChIKey of ethyl 2-(3-bromo-5-nitro-2-oxo-1-pyridinyl)acetate?
The InChIKey is GYONCMDRJBOONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O5/c1-2-17-8(13)5-11-4-6(12(15)16)3-7(10)9(11)14/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-(3-bromo-5-nitro-2-oxo-1-pyridinyl)acetate?
ethyl 2-(3-bromo-5-nitro-2-oxo-1-pyridinyl)acetate has a molecular weight of 305.08 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-5-nitro-2-oxo-1-pyridinyl)acetate is sourced from PubChem (CID 112699852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).