3-bromo-5-nitro-1-[2-(2-sulfanylethoxy)ethyl]pyridin-4-one

C9H11BrN2O4S — CID 103962147

IUPAC3-bromo-5-nitro-1-[2-(2-sulfanylethoxy)ethyl]pyridin-4-one
SMILESO=c1c(Br)cn(CCOCCS)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11BrN2O4S/c10-7-5-11(1-2-16-3-4-17)6-8(9(7)13)12(14)15/h5-6,17H,1-4H2
InChIKeyPJWMCGKSQIMEII-UHFFFAOYSA-N
MW323.17 g/mol
LogP1.47
Rot. Bonds6

About 3-bromo-5-nitro-1-[2-(2-sulfanylethoxy)ethyl]pyridin-4-one

3-bromo-5-nitro-1-[2-(2-sulfanylethoxy)ethyl]pyridin-4-one (PubChem CID 103962147) has the molecular formula C9H11BrN2O4S and a molecular weight of 323.17 g/mol. Its IUPAC name is 3-bromo-5-nitro-1-[2-(2-sulfanylethoxy)ethyl]pyridin-4-one.

Molecular Properties

Compound Name3-bromo-5-nitro-1-[2-(2-sulfanylethoxy)ethyl]pyridin-4-one
PubChem CID103962147
Molecular FormulaC9H11BrN2O4S
Molecular Weight323.17 g/mol
Exact Mass321.96
IUPAC Name3-bromo-5-nitro-1-[2-(2-sulfanylethoxy)ethyl]pyridin-4-one
SMILESO=c1c(Br)cn(CCOCCS)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11BrN2O4S/c10-7-5-11(1-2-16-3-4-17)6-8(9(7)13)12(14)15/h5-6,17H,1-4H2
InChIKeyPJWMCGKSQIMEII-UHFFFAOYSA-N
XLogP1.47
TPSA74.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.17
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-1-[2-(diethylamino)ethyl]-5-nitropyridin-4-one
CID 86791788
3-bromo-5-nitro-1-[[1-(sulfanylmethyl)cycloheptyl]methyl]pyridin-4-one
CID 103962151
3-bromo-1-[2-(bromomethyl)-3-methylbutyl]-5-nitropyridin-4-one
CID 103961694
(Z)-4-(3-bromo-5-nitro-4-oxo-1-pyridinyl)-2-methylbut-2-enoic acid
CID 113359261
3-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]-5-nitropyridin-4-one
CID 113359273
3-bromo-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-4-one
CID 103072915
2-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]benzoic acid
CID 103961620
5-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]-2-methylfuran-3-carboxylic acid
CID 103961673
3-bromo-1-[(4,6-dichloro-3-pyridinyl)methyl]-5-nitropyridin-4-one
CID 116519285
1-[(2-amino-4-pyridinyl)methyl]-3-bromo-5-nitropyridin-4-one
CID 103962092
3-bromo-1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-5-nitropyridin-4-one
CID 115701820
3-nitro-1-(4-sulfanylbutyl)pyridin-4-one
CID 82993985

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-nitro-1-[2-(2-sulfanylethoxy)ethyl]pyridin-4-one?
The IUPAC name of 3-bromo-5-nitro-1-[2-(2-sulfanylethoxy)ethyl]pyridin-4-one (CID 103962147) is 3-bromo-5-nitro-1-[2-(2-sulfanylethoxy)ethyl]pyridin-4-one.
What is the SMILES notation for 3-bromo-5-nitro-1-[2-(2-sulfanylethoxy)ethyl]pyridin-4-one?
The canonical SMILES for 3-bromo-5-nitro-1-[2-(2-sulfanylethoxy)ethyl]pyridin-4-one is O=c1c(Br)cn(CCOCCS)cc1[N+](=O)[O-].
What is the InChIKey of 3-bromo-5-nitro-1-[2-(2-sulfanylethoxy)ethyl]pyridin-4-one?
The InChIKey is PJWMCGKSQIMEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O4S/c10-7-5-11(1-2-16-3-4-17)6-8(9(7)13)12(14)15/h5-6,17H,1-4H2.
What are the key properties of 3-bromo-5-nitro-1-[2-(2-sulfanylethoxy)ethyl]pyridin-4-one?
3-bromo-5-nitro-1-[2-(2-sulfanylethoxy)ethyl]pyridin-4-one has a molecular weight of 323.17 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-nitro-1-[2-(2-sulfanylethoxy)ethyl]pyridin-4-one is sourced from PubChem (CID 103962147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).