2-chloro-4-(4-nitronaphthalen-1-yl)sulfanylpyridine

C15H9ClN2O2S — CID 86676748

IUPAC2-chloro-4-(4-nitronaphthalen-1-yl)sulfanylpyridine
SMILESO=[N+]([O-])c1ccc(Sc2ccnc(Cl)c2)c2ccccc12
InChIInChI=1S/C15H9ClN2O2S/c16-15-9-10(7-8-17-15)21-14-6-5-13(18(19)20)11-3-1-2-4-12(11)14/h1-9H
InChIKeyIANUDTUWZPEBEQ-UHFFFAOYSA-N
MW316.77 g/mol
LogP4.95
Rot. Bonds3

About 2-chloro-4-(4-nitronaphthalen-1-yl)sulfanylpyridine

2-chloro-4-(4-nitronaphthalen-1-yl)sulfanylpyridine (PubChem CID 86676748) has the molecular formula C15H9ClN2O2S and a molecular weight of 316.77 g/mol. Its IUPAC name is 2-chloro-4-(4-nitronaphthalen-1-yl)sulfanylpyridine.

Molecular Properties

Compound Name2-chloro-4-(4-nitronaphthalen-1-yl)sulfanylpyridine
PubChem CID86676748
Molecular FormulaC15H9ClN2O2S
Molecular Weight316.77 g/mol
Exact Mass316.01
IUPAC Name2-chloro-4-(4-nitronaphthalen-1-yl)sulfanylpyridine
SMILESO=[N+]([O-])c1ccc(Sc2ccnc(Cl)c2)c2ccccc12
InChIInChI=1S/C15H9ClN2O2S/c16-15-9-10(7-8-17-15)21-14-6-5-13(18(19)20)11-3-1-2-4-12(11)14/h1-9H
InChIKeyIANUDTUWZPEBEQ-UHFFFAOYSA-N
XLogP4.95
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 54.95
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 2-chloro-4-(4-nitronaphthalen-1-yl)sulfanylpyridine?
The IUPAC name of 2-chloro-4-(4-nitronaphthalen-1-yl)sulfanylpyridine (CID 86676748) is 2-chloro-4-(4-nitronaphthalen-1-yl)sulfanylpyridine.
What is the SMILES notation for 2-chloro-4-(4-nitronaphthalen-1-yl)sulfanylpyridine?
The canonical SMILES for 2-chloro-4-(4-nitronaphthalen-1-yl)sulfanylpyridine is O=[N+]([O-])c1ccc(Sc2ccnc(Cl)c2)c2ccccc12.
What is the InChIKey of 2-chloro-4-(4-nitronaphthalen-1-yl)sulfanylpyridine?
The InChIKey is IANUDTUWZPEBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2O2S/c16-15-9-10(7-8-17-15)21-14-6-5-13(18(19)20)11-3-1-2-4-12(11)14/h1-9H.
What are the key properties of 2-chloro-4-(4-nitronaphthalen-1-yl)sulfanylpyridine?
2-chloro-4-(4-nitronaphthalen-1-yl)sulfanylpyridine has a molecular weight of 316.77 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-nitronaphthalen-1-yl)sulfanylpyridine is sourced from PubChem (CID 86676748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).