3-bromo-1-(2,2-dimethyl-3-sulfanylpropyl)-4-methyl-5-nitropyridin-2-one

C11H15BrN2O3S — CID 113420348

IUPAC3-bromo-1-(2,2-dimethyl-3-sulfanylpropyl)-4-methyl-5-nitropyridin-2-one
SMILESCc1c([N+](=O)[O-])cn(CC(C)(C)CS)c(=O)c1Br
InChIInChI=1S/C11H15BrN2O3S/c1-7-8(14(16)17)4-13(10(15)9(7)12)5-11(2,3)6-18/h4,18H,5-6H2,1-3H3
InChIKeyHYVQBUITRDJUGD-UHFFFAOYSA-N
MW335.22 g/mol
LogP2.78
Rot. Bonds4

About 3-bromo-1-(2,2-dimethyl-3-sulfanylpropyl)-4-methyl-5-nitropyridin-2-one

3-bromo-1-(2,2-dimethyl-3-sulfanylpropyl)-4-methyl-5-nitropyridin-2-one (PubChem CID 113420348) has the molecular formula C11H15BrN2O3S and a molecular weight of 335.22 g/mol. Its IUPAC name is 3-bromo-1-(2,2-dimethyl-3-sulfanylpropyl)-4-methyl-5-nitropyridin-2-one.

Molecular Properties

Compound Name3-bromo-1-(2,2-dimethyl-3-sulfanylpropyl)-4-methyl-5-nitropyridin-2-one
PubChem CID113420348
Molecular FormulaC11H15BrN2O3S
Molecular Weight335.22 g/mol
Exact Mass334.00
IUPAC Name3-bromo-1-(2,2-dimethyl-3-sulfanylpropyl)-4-methyl-5-nitropyridin-2-one
SMILESCc1c([N+](=O)[O-])cn(CC(C)(C)CS)c(=O)c1Br
InChIInChI=1S/C11H15BrN2O3S/c1-7-8(14(16)17)4-13(10(15)9(7)12)5-11(2,3)6-18/h4,18H,5-6H2,1-3H3
InChIKeyHYVQBUITRDJUGD-UHFFFAOYSA-N
XLogP2.78
TPSA65.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 52.78
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-(3-bromo-4-methyl-5-nitro-2-oxo-1-pyridinyl)-2,2-dimethylpropanehydrazide
CID 104506066
3-bromo-4-methyl-1-[3-methyl-2-(sulfanylmethyl)butyl]-5-nitropyridin-2-one
CID 104506101
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
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
1-(2,2-dimethyl-3-sulfanylpropyl)-3-nitropyridin-4-one
CID 82994503
5-amino-3-bromo-4-methyl-1-(2,2,2-trifluoroethyl)pyridin-2-one
CID 104505641
tert-butyl 3-(5-bromo-3-nitro-2-oxo-1-pyridinyl)propanoate
CID 116662666
1-ethyl-5-nitro-3-propylpyrimidine-2,4-dione
CID 142683821
5-bromo-1-[3-(tert-butylamino)-2-hydroxypropyl]-3-nitropyridin-2-one
CID 115475666

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2,2-dimethyl-3-sulfanylpropyl)-4-methyl-5-nitropyridin-2-one?
The IUPAC name of 3-bromo-1-(2,2-dimethyl-3-sulfanylpropyl)-4-methyl-5-nitropyridin-2-one (CID 113420348) is 3-bromo-1-(2,2-dimethyl-3-sulfanylpropyl)-4-methyl-5-nitropyridin-2-one.
What is the SMILES notation for 3-bromo-1-(2,2-dimethyl-3-sulfanylpropyl)-4-methyl-5-nitropyridin-2-one?
The canonical SMILES for 3-bromo-1-(2,2-dimethyl-3-sulfanylpropyl)-4-methyl-5-nitropyridin-2-one is Cc1c([N+](=O)[O-])cn(CC(C)(C)CS)c(=O)c1Br.
What is the InChIKey of 3-bromo-1-(2,2-dimethyl-3-sulfanylpropyl)-4-methyl-5-nitropyridin-2-one?
The InChIKey is HYVQBUITRDJUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O3S/c1-7-8(14(16)17)4-13(10(15)9(7)12)5-11(2,3)6-18/h4,18H,5-6H2,1-3H3.
What are the key properties of 3-bromo-1-(2,2-dimethyl-3-sulfanylpropyl)-4-methyl-5-nitropyridin-2-one?
3-bromo-1-(2,2-dimethyl-3-sulfanylpropyl)-4-methyl-5-nitropyridin-2-one has a molecular weight of 335.22 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2,2-dimethyl-3-sulfanylpropyl)-4-methyl-5-nitropyridin-2-one is sourced from PubChem (CID 113420348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).