3-chloro-2-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-5-nitropyridine

C11H14ClN3O2S — CID 133377369

IUPAC3-chloro-2-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-5-nitropyridine
SMILESCSCC1CCCN1c1ncc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H14ClN3O2S/c1-18-7-8-3-2-4-14(8)11-10(12)5-9(6-13-11)15(16)17/h5-6,8H,2-4,7H2,1H3
InChIKeyFOSNXDSUUMVGOC-UHFFFAOYSA-N
MW287.77 g/mol
LogP2.97
Rot. Bonds4

About 3-chloro-2-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-5-nitropyridine

3-chloro-2-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-5-nitropyridine (PubChem CID 133377369) has the molecular formula C11H14ClN3O2S and a molecular weight of 287.77 g/mol. Its IUPAC name is 3-chloro-2-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-5-nitropyridine.

Molecular Properties

Compound Name3-chloro-2-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-5-nitropyridine
PubChem CID133377369
Molecular FormulaC11H14ClN3O2S
Molecular Weight287.77 g/mol
Exact Mass287.05
IUPAC Name3-chloro-2-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-5-nitropyridine
SMILESCSCC1CCCN1c1ncc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H14ClN3O2S/c1-18-7-8-3-2-4-14(8)11-10(12)5-9(6-13-11)15(16)17/h5-6,8H,2-4,7H2,1H3
InChIKeyFOSNXDSUUMVGOC-UHFFFAOYSA-N
XLogP2.97
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 52.97
H-Bond Donors ≤ 50
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'}

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Related Compounds

methyl 2-[1-(3-chloro-5-nitro-2-pyridinyl)piperidin-2-yl]acetate
CID 103867369
N-[[1-(3-chloro-5-nitro-2-pyridinyl)piperidin-2-yl]methyl]benzamide
CID 133342411
3-[1-(3-methyl-5-nitro-2-pyridinyl)pyrrolidin-2-yl]propan-1-ol
CID 62477248
3-chloro-2-[2-(furan-2-yl)pyrrolidin-1-yl]-5-nitropyridine
CID 133304580
[1-(3-bromo-5-nitro-2-pyridinyl)piperidin-2-yl]methanol
CID 79523718
[1-(5-nitropyrimidin-2-yl)pyrrolidin-2-yl]methanamine
CID 115313331
3-chloro-2-[4-(ethoxymethyl)piperidin-1-yl]-5-nitropyridine
CID 133310064
5-bromo-3-chloro-2-(2-ethylpyrrolidin-1-yl)pyridine
CID 103583016
3-chloro-2-(4-ethenylpiperidin-1-yl)-5-nitropyridine
CID 133309524
[5-chloro-6-(2-ethylpyrrolidin-1-yl)-3-pyridinyl]methanamine
CID 62299264
1-(3-chloro-5-nitro-2-pyridinyl)-3-methylpiperidin-3-ol
CID 103878214
3-[1-(3,5-dichloro-2-pyridinyl)pyrrolidin-2-yl]propan-1-amine
CID 55243747

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-5-nitropyridine?
The IUPAC name of 3-chloro-2-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-5-nitropyridine (CID 133377369) is 3-chloro-2-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-5-nitropyridine.
What is the SMILES notation for 3-chloro-2-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-5-nitropyridine?
The canonical SMILES for 3-chloro-2-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-5-nitropyridine is CSCC1CCCN1c1ncc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 3-chloro-2-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-5-nitropyridine?
The InChIKey is FOSNXDSUUMVGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2S/c1-18-7-8-3-2-4-14(8)11-10(12)5-9(6-13-11)15(16)17/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 3-chloro-2-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-5-nitropyridine?
3-chloro-2-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-5-nitropyridine has a molecular weight of 287.77 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-5-nitropyridine is sourced from PubChem (CID 133377369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).