6-chloro-2-(cyclopentylmethylsulfanyl)-3-nitropyridine

C11H13ClN2O2S — CID 55177345

IUPAC6-chloro-2-(cyclopentylmethylsulfanyl)-3-nitropyridine
SMILESO=[N+]([O-])c1ccc(Cl)nc1SCC1CCCC1
InChIInChI=1S/C11H13ClN2O2S/c12-10-6-5-9(14(15)16)11(13-10)17-7-8-3-1-2-4-8/h5-6,8H,1-4,7H2
InChIKeyIXPWZFCEDSCHHV-UHFFFAOYSA-N
MW272.76 g/mol
LogP3.93
Rot. Bonds4

About 6-chloro-2-(cyclopentylmethylsulfanyl)-3-nitropyridine

6-chloro-2-(cyclopentylmethylsulfanyl)-3-nitropyridine (PubChem CID 55177345) has the molecular formula C11H13ClN2O2S and a molecular weight of 272.76 g/mol. Its IUPAC name is 6-chloro-2-(cyclopentylmethylsulfanyl)-3-nitropyridine.

Molecular Properties

Compound Name6-chloro-2-(cyclopentylmethylsulfanyl)-3-nitropyridine
PubChem CID55177345
Molecular FormulaC11H13ClN2O2S
Molecular Weight272.76 g/mol
Exact Mass272.04
IUPAC Name6-chloro-2-(cyclopentylmethylsulfanyl)-3-nitropyridine
SMILESO=[N+]([O-])c1ccc(Cl)nc1SCC1CCCC1
InChIInChI=1S/C11H13ClN2O2S/c12-10-6-5-9(14(15)16)11(13-10)17-7-8-3-1-2-4-8/h5-6,8H,1-4,7H2
InChIKeyIXPWZFCEDSCHHV-UHFFFAOYSA-N
XLogP3.93
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.76
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(cyclopentylmethylsulfanyl)-3-nitropyridine?
The IUPAC name of 6-chloro-2-(cyclopentylmethylsulfanyl)-3-nitropyridine (CID 55177345) is 6-chloro-2-(cyclopentylmethylsulfanyl)-3-nitropyridine.
What is the SMILES notation for 6-chloro-2-(cyclopentylmethylsulfanyl)-3-nitropyridine?
The canonical SMILES for 6-chloro-2-(cyclopentylmethylsulfanyl)-3-nitropyridine is O=[N+]([O-])c1ccc(Cl)nc1SCC1CCCC1.
What is the InChIKey of 6-chloro-2-(cyclopentylmethylsulfanyl)-3-nitropyridine?
The InChIKey is IXPWZFCEDSCHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2S/c12-10-6-5-9(14(15)16)11(13-10)17-7-8-3-1-2-4-8/h5-6,8H,1-4,7H2.
What are the key properties of 6-chloro-2-(cyclopentylmethylsulfanyl)-3-nitropyridine?
6-chloro-2-(cyclopentylmethylsulfanyl)-3-nitropyridine has a molecular weight of 272.76 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(cyclopentylmethylsulfanyl)-3-nitropyridine is sourced from PubChem (CID 55177345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).