2-[6-(5-cyano-3-pyridinyl)naphthalen-2-yl]ethyl methanesulfonate

C19H16N2O3S — CID 86593848

IUPAC2-[6-(5-cyano-3-pyridinyl)naphthalen-2-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1ccc2cc(-c3cncc(C#N)c3)ccc2c1
InChIInChI=1S/C19H16N2O3S/c1-25(22,23)24-7-6-14-2-3-17-10-18(5-4-16(17)8-14)19-9-15(11-20)12-21-13-19/h2-5,8-10,12-13H,6-7H2,1H3
InChIKeyMGTQSQZUVZOCTA-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.29
Rot. Bonds5

About 2-[6-(5-cyano-3-pyridinyl)naphthalen-2-yl]ethyl methanesulfonate

2-[6-(5-cyano-3-pyridinyl)naphthalen-2-yl]ethyl methanesulfonate (PubChem CID 86593848) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is 2-[6-(5-cyano-3-pyridinyl)naphthalen-2-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[6-(5-cyano-3-pyridinyl)naphthalen-2-yl]ethyl methanesulfonate
PubChem CID86593848
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Name2-[6-(5-cyano-3-pyridinyl)naphthalen-2-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCc1ccc2cc(-c3cncc(C#N)c3)ccc2c1
InChIInChI=1S/C19H16N2O3S/c1-25(22,23)24-7-6-14-2-3-17-10-18(5-4-16(17)8-14)19-9-15(11-20)12-21-13-19/h2-5,8-10,12-13H,6-7H2,1H3
InChIKeyMGTQSQZUVZOCTA-UHFFFAOYSA-N
XLogP3.29
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(5-cyano-3-pyridinyl)naphthalen-2-yl]ethyl methanesulfonate?
The IUPAC name of 2-[6-(5-cyano-3-pyridinyl)naphthalen-2-yl]ethyl methanesulfonate (CID 86593848) is 2-[6-(5-cyano-3-pyridinyl)naphthalen-2-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[6-(5-cyano-3-pyridinyl)naphthalen-2-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[6-(5-cyano-3-pyridinyl)naphthalen-2-yl]ethyl methanesulfonate is CS(=O)(=O)OCCc1ccc2cc(-c3cncc(C#N)c3)ccc2c1.
What is the InChIKey of 2-[6-(5-cyano-3-pyridinyl)naphthalen-2-yl]ethyl methanesulfonate?
The InChIKey is MGTQSQZUVZOCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-25(22,23)24-7-6-14-2-3-17-10-18(5-4-16(17)8-14)19-9-15(11-20)12-21-13-19/h2-5,8-10,12-13H,6-7H2,1H3.
What are the key properties of 2-[6-(5-cyano-3-pyridinyl)naphthalen-2-yl]ethyl methanesulfonate?
2-[6-(5-cyano-3-pyridinyl)naphthalen-2-yl]ethyl methanesulfonate has a molecular weight of 352.42 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(5-cyano-3-pyridinyl)naphthalen-2-yl]ethyl methanesulfonate is sourced from PubChem (CID 86593848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).