3-(5-nitro-2-pyridinyl)-1-trimethoxysilylpropane-1,1-dithiol

C11H18N2O5S2Si — CID 57139252

IUPAC3-(5-nitro-2-pyridinyl)-1-trimethoxysilylpropane-1,1-dithiol
SMILESCO[Si](OC)(OC)C(S)(S)CCc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C11H18N2O5S2Si/c1-16-21(17-2,18-3)11(19,20)7-6-9-4-5-10(8-12-9)13(14)15/h4-5,8,19-20H,6-7H2,1-3H3
InChIKeyILAIZVOIOISEGF-UHFFFAOYSA-N
MW350.49 g/mol
LogP1.90
Rot. Bonds8

About 3-(5-nitro-2-pyridinyl)-1-trimethoxysilylpropane-1,1-dithiol

3-(5-nitro-2-pyridinyl)-1-trimethoxysilylpropane-1,1-dithiol (PubChem CID 57139252) has the molecular formula C11H18N2O5S2Si and a molecular weight of 350.49 g/mol. Its IUPAC name is 3-(5-nitro-2-pyridinyl)-1-trimethoxysilylpropane-1,1-dithiol.

Molecular Properties

Compound Name3-(5-nitro-2-pyridinyl)-1-trimethoxysilylpropane-1,1-dithiol
PubChem CID57139252
Molecular FormulaC11H18N2O5S2Si
Molecular Weight350.49 g/mol
Exact Mass350.04
IUPAC Name3-(5-nitro-2-pyridinyl)-1-trimethoxysilylpropane-1,1-dithiol
SMILESCO[Si](OC)(OC)C(S)(S)CCc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C11H18N2O5S2Si/c1-16-21(17-2,18-3)11(19,20)7-6-9-4-5-10(8-12-9)13(14)15/h4-5,8,19-20H,6-7H2,1-3H3
InChIKeyILAIZVOIOISEGF-UHFFFAOYSA-N
XLogP1.90
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

N-methyl-1-(5-nitro-2-pyridinyl)methanamine
CID 144940815
1-(5-nitro-2-pyridinyl)butan-2-one
CID 63199129
2-(2-chloropropyl)-5-nitropyridine
CID 63205077
(2R)-1-(5-nitro-2-pyridinyl)propan-2-amine
CID 95028659
3,3-dimethyl-1-(5-nitro-2-pyridinyl)butan-2-amine
CID 63196346
2-methoxy-1-(5-nitro-2-pyridinyl)ethanamine
CID 55271501
(1R)-2-methoxy-1-(5-nitro-2-pyridinyl)ethanamine
CID 55271925
1-methylsulfonyl-4-[2-(5-nitro-2-pyridinyl)ethyl]piperazine
CID 58377284
methane;5-nitropyridin-2-amine
CID 174857781
ethane;2-methyl-5-nitropyridine
CID 123657002
2-[2-(4-methylphenyl)ethoxy]-5-nitropyridine
CID 20535520
N-(2,2-dimethylpropyl)-5-nitropyridin-2-amine
CID 59380857

Frequently Asked Questions

What is the IUPAC name of 3-(5-nitro-2-pyridinyl)-1-trimethoxysilylpropane-1,1-dithiol?
The IUPAC name of 3-(5-nitro-2-pyridinyl)-1-trimethoxysilylpropane-1,1-dithiol (CID 57139252) is 3-(5-nitro-2-pyridinyl)-1-trimethoxysilylpropane-1,1-dithiol.
What is the SMILES notation for 3-(5-nitro-2-pyridinyl)-1-trimethoxysilylpropane-1,1-dithiol?
The canonical SMILES for 3-(5-nitro-2-pyridinyl)-1-trimethoxysilylpropane-1,1-dithiol is CO[Si](OC)(OC)C(S)(S)CCc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 3-(5-nitro-2-pyridinyl)-1-trimethoxysilylpropane-1,1-dithiol?
The InChIKey is ILAIZVOIOISEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O5S2Si/c1-16-21(17-2,18-3)11(19,20)7-6-9-4-5-10(8-12-9)13(14)15/h4-5,8,19-20H,6-7H2,1-3H3.
What are the key properties of 3-(5-nitro-2-pyridinyl)-1-trimethoxysilylpropane-1,1-dithiol?
3-(5-nitro-2-pyridinyl)-1-trimethoxysilylpropane-1,1-dithiol has a molecular weight of 350.49 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-nitro-2-pyridinyl)-1-trimethoxysilylpropane-1,1-dithiol is sourced from PubChem (CID 57139252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).