1-(2-bromoethyl)-6-methyl-5-nitropyridin-2-one

C8H9BrN2O3 — CID 130571759

IUPAC1-(2-bromoethyl)-6-methyl-5-nitropyridin-2-one
SMILESCc1c([N+](=O)[O-])ccc(=O)n1CCBr
InChIInChI=1S/C8H9BrN2O3/c1-6-7(11(13)14)2-3-8(12)10(6)5-4-9/h2-3H,4-5H2,1H3
InChIKeyFVAURFLKGPLZBF-UHFFFAOYSA-N
MW261.07 g/mol
LogP1.46
Rot. Bonds3

About 1-(2-bromoethyl)-6-methyl-5-nitropyridin-2-one

1-(2-bromoethyl)-6-methyl-5-nitropyridin-2-one (PubChem CID 130571759) has the molecular formula C8H9BrN2O3 and a molecular weight of 261.07 g/mol. Its IUPAC name is 1-(2-bromoethyl)-6-methyl-5-nitropyridin-2-one.

Molecular Properties

Compound Name1-(2-bromoethyl)-6-methyl-5-nitropyridin-2-one
PubChem CID130571759
Molecular FormulaC8H9BrN2O3
Molecular Weight261.07 g/mol
Exact Mass259.98
IUPAC Name1-(2-bromoethyl)-6-methyl-5-nitropyridin-2-one
SMILESCc1c([N+](=O)[O-])ccc(=O)n1CCBr
InChIInChI=1S/C8H9BrN2O3/c1-6-7(11(13)14)2-3-8(12)10(6)5-4-9/h2-3H,4-5H2,1H3
InChIKeyFVAURFLKGPLZBF-UHFFFAOYSA-N
XLogP1.46
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-6-methyl-5-nitropyridin-2-one?
The IUPAC name of 1-(2-bromoethyl)-6-methyl-5-nitropyridin-2-one (CID 130571759) is 1-(2-bromoethyl)-6-methyl-5-nitropyridin-2-one.
What is the SMILES notation for 1-(2-bromoethyl)-6-methyl-5-nitropyridin-2-one?
The canonical SMILES for 1-(2-bromoethyl)-6-methyl-5-nitropyridin-2-one is Cc1c([N+](=O)[O-])ccc(=O)n1CCBr.
What is the InChIKey of 1-(2-bromoethyl)-6-methyl-5-nitropyridin-2-one?
The InChIKey is FVAURFLKGPLZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O3/c1-6-7(11(13)14)2-3-8(12)10(6)5-4-9/h2-3H,4-5H2,1H3.
What are the key properties of 1-(2-bromoethyl)-6-methyl-5-nitropyridin-2-one?
1-(2-bromoethyl)-6-methyl-5-nitropyridin-2-one has a molecular weight of 261.07 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-6-methyl-5-nitropyridin-2-one is sourced from PubChem (CID 130571759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).