3-bromo-5-nitro-1-(4-sulfanylbutyl)pyridin-2-one

C9H11BrN2O3S — CID 104506088

IUPAC3-bromo-5-nitro-1-(4-sulfanylbutyl)pyridin-2-one
SMILESO=c1c(Br)cc([N+](=O)[O-])cn1CCCCS
InChIInChI=1S/C9H11BrN2O3S/c10-8-5-7(12(14)15)6-11(9(8)13)3-1-2-4-16/h5-6,16H,1-4H2
InChIKeyQZWHWEPXQOOJBZ-UHFFFAOYSA-N
MW307.17 g/mol
LogP2.23
Rot. Bonds5

About 3-bromo-5-nitro-1-(4-sulfanylbutyl)pyridin-2-one

3-bromo-5-nitro-1-(4-sulfanylbutyl)pyridin-2-one (PubChem CID 104506088) has the molecular formula C9H11BrN2O3S and a molecular weight of 307.17 g/mol. Its IUPAC name is 3-bromo-5-nitro-1-(4-sulfanylbutyl)pyridin-2-one.

Molecular Properties

Compound Name3-bromo-5-nitro-1-(4-sulfanylbutyl)pyridin-2-one
PubChem CID104506088
Molecular FormulaC9H11BrN2O3S
Molecular Weight307.17 g/mol
Exact Mass305.97
IUPAC Name3-bromo-5-nitro-1-(4-sulfanylbutyl)pyridin-2-one
SMILESO=c1c(Br)cc([N+](=O)[O-])cn1CCCCS
InChIInChI=1S/C9H11BrN2O3S/c10-8-5-7(12(14)15)6-11(9(8)13)3-1-2-4-16/h5-6,16H,1-4H2
InChIKeyQZWHWEPXQOOJBZ-UHFFFAOYSA-N
XLogP2.23
TPSA65.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.17
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-bromo-5-nitro-1-(5-sulfanylpentyl)pyridin-2-one
CID 113420344
3-bromo-1-(4-hydroxybutyl)-5-nitropyridin-2-one
CID 104505940
6-(3-bromo-5-nitro-2-oxo-1-pyridinyl)hexanehydrazide
CID 104506054
3-bromo-5-nitro-1-[2-(propylamino)ethyl]pyridin-2-one
CID 113420333
3-bromo-1-[2-(cyclopropylamino)ethyl]-5-nitropyridin-2-one
CID 113420334
3-bromo-5-nitro-1-(2-oxobutyl)pyridin-2-one
CID 115687189
3-bromo-1-[(4-fluorophenyl)methyl]-5-nitropyridin-2-one
CID 75381210
ethyl 2-(3-bromo-5-nitro-2-oxo-1-pyridinyl)acetate
CID 112699852
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
3-bromo-1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-nitropyridin-2-one
CID 104505582
3-bromo-1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-5-nitropyridin-2-one
CID 115687185

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-nitro-1-(4-sulfanylbutyl)pyridin-2-one?
The IUPAC name of 3-bromo-5-nitro-1-(4-sulfanylbutyl)pyridin-2-one (CID 104506088) is 3-bromo-5-nitro-1-(4-sulfanylbutyl)pyridin-2-one.
What is the SMILES notation for 3-bromo-5-nitro-1-(4-sulfanylbutyl)pyridin-2-one?
The canonical SMILES for 3-bromo-5-nitro-1-(4-sulfanylbutyl)pyridin-2-one is O=c1c(Br)cc([N+](=O)[O-])cn1CCCCS.
What is the InChIKey of 3-bromo-5-nitro-1-(4-sulfanylbutyl)pyridin-2-one?
The InChIKey is QZWHWEPXQOOJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O3S/c10-8-5-7(12(14)15)6-11(9(8)13)3-1-2-4-16/h5-6,16H,1-4H2.
What are the key properties of 3-bromo-5-nitro-1-(4-sulfanylbutyl)pyridin-2-one?
3-bromo-5-nitro-1-(4-sulfanylbutyl)pyridin-2-one has a molecular weight of 307.17 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-nitro-1-(4-sulfanylbutyl)pyridin-2-one is sourced from PubChem (CID 104506088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).