3-bromo-4-methyl-1-[3-methyl-2-(sulfanylmethyl)butyl]-5-nitropyridin-2-one

C12H17BrN2O3S — CID 104506101

IUPAC3-bromo-4-methyl-1-[3-methyl-2-(sulfanylmethyl)butyl]-5-nitropyridin-2-one
SMILESCc1c([N+](=O)[O-])cn(CC(CS)C(C)C)c(=O)c1Br
InChIInChI=1S/C12H17BrN2O3S/c1-7(2)9(6-19)4-14-5-10(15(17)18)8(3)11(13)12(14)16/h5,7,9,19H,4,6H2,1-3H3
InChIKeyJKZVHBSRWZVUJR-UHFFFAOYSA-N
MW349.25 g/mol
LogP3.03
Rot. Bonds5

About 3-bromo-4-methyl-1-[3-methyl-2-(sulfanylmethyl)butyl]-5-nitropyridin-2-one

3-bromo-4-methyl-1-[3-methyl-2-(sulfanylmethyl)butyl]-5-nitropyridin-2-one (PubChem CID 104506101) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is 3-bromo-4-methyl-1-[3-methyl-2-(sulfanylmethyl)butyl]-5-nitropyridin-2-one.

Molecular Properties

Compound Name3-bromo-4-methyl-1-[3-methyl-2-(sulfanylmethyl)butyl]-5-nitropyridin-2-one
PubChem CID104506101
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC Name3-bromo-4-methyl-1-[3-methyl-2-(sulfanylmethyl)butyl]-5-nitropyridin-2-one
SMILESCc1c([N+](=O)[O-])cn(CC(CS)C(C)C)c(=O)c1Br
InChIInChI=1S/C12H17BrN2O3S/c1-7(2)9(6-19)4-14-5-10(15(17)18)8(3)11(13)12(14)16/h5,7,9,19H,4,6H2,1-3H3
InChIKeyJKZVHBSRWZVUJR-UHFFFAOYSA-N
XLogP3.03
TPSA65.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 53.03
H-Bond Donors ≤ 51
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-bromo-1-(2,2-dimethyl-3-sulfanylpropyl)-4-methyl-5-nitropyridin-2-one
CID 113420348
3-bromo-1-(5-chloropentyl)-4-methyl-5-nitropyridin-2-one
CID 104505601
3-bromo-1-[(4-chloro-2-pyridinyl)methyl]-4-methyl-5-nitropyridin-2-one
CID 104505634
3-(3-bromo-4-methyl-5-nitro-2-oxo-1-pyridinyl)-2,2-dimethylpropanehydrazide
CID 104506066
2-(3-bromo-4-methyl-5-nitro-2-oxo-1-pyridinyl)-N-(2-hydroxyethyl)acetamide
CID 104505947
4-(3-bromo-4-methyl-5-nitro-2-oxo-1-pyridinyl)butanehydrazide
CID 104506067
3-bromo-1-[[5-(ethylamino)thiadiazol-4-yl]methyl]-4-methyl-5-nitropyridin-2-one
CID 104506027
3-bromo-1-[2-(bromomethyl)-3-methylbutyl]-5-nitropyridin-4-one
CID 103961694
1-ethyl-3-(2-hydroxypropyl)-5-nitropyrimidine-2,4-dione
CID 63799076
1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)pyrimidine-2,4-dione
CID 142683825
5-bromo-1-(2,3-dihydroxypropyl)-3-nitropyridin-2-one
CID 82850076
4-bromo-2-methyl-1,3-dinitro-5-propan-2-ylbenzene
CID 131860998

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-1-[3-methyl-2-(sulfanylmethyl)butyl]-5-nitropyridin-2-one?
The IUPAC name of 3-bromo-4-methyl-1-[3-methyl-2-(sulfanylmethyl)butyl]-5-nitropyridin-2-one (CID 104506101) is 3-bromo-4-methyl-1-[3-methyl-2-(sulfanylmethyl)butyl]-5-nitropyridin-2-one.
What is the SMILES notation for 3-bromo-4-methyl-1-[3-methyl-2-(sulfanylmethyl)butyl]-5-nitropyridin-2-one?
The canonical SMILES for 3-bromo-4-methyl-1-[3-methyl-2-(sulfanylmethyl)butyl]-5-nitropyridin-2-one is Cc1c([N+](=O)[O-])cn(CC(CS)C(C)C)c(=O)c1Br.
What is the InChIKey of 3-bromo-4-methyl-1-[3-methyl-2-(sulfanylmethyl)butyl]-5-nitropyridin-2-one?
The InChIKey is JKZVHBSRWZVUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c1-7(2)9(6-19)4-14-5-10(15(17)18)8(3)11(13)12(14)16/h5,7,9,19H,4,6H2,1-3H3.
What are the key properties of 3-bromo-4-methyl-1-[3-methyl-2-(sulfanylmethyl)butyl]-5-nitropyridin-2-one?
3-bromo-4-methyl-1-[3-methyl-2-(sulfanylmethyl)butyl]-5-nitropyridin-2-one has a molecular weight of 349.25 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-1-[3-methyl-2-(sulfanylmethyl)butyl]-5-nitropyridin-2-one is sourced from PubChem (CID 104506101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).