nitroso 3-(3-methoxyphenyl)sulfanylpyridine-4-carboxylate

C13H10N2O4S — CID 175595192

IUPACnitroso 3-(3-methoxyphenyl)sulfanylpyridine-4-carboxylate
SMILESCOc1cccc(Sc2cnccc2C(=O)ON=O)c1
InChIInChI=1S/C13H10N2O4S/c1-18-9-3-2-4-10(7-9)20-12-8-14-6-5-11(12)13(16)19-15-17/h2-8H,1H3
InChIKeyHMICGYVIXPFJRQ-UHFFFAOYSA-N
MW290.30 g/mol
LogP3.08
Rot. Bonds5

About nitroso 3-(3-methoxyphenyl)sulfanylpyridine-4-carboxylate

nitroso 3-(3-methoxyphenyl)sulfanylpyridine-4-carboxylate (PubChem CID 175595192) has the molecular formula C13H10N2O4S and a molecular weight of 290.30 g/mol. Its IUPAC name is nitroso 3-(3-methoxyphenyl)sulfanylpyridine-4-carboxylate.

Molecular Properties

Compound Namenitroso 3-(3-methoxyphenyl)sulfanylpyridine-4-carboxylate
PubChem CID175595192
Molecular FormulaC13H10N2O4S
Molecular Weight290.30 g/mol
Exact Mass290.04
IUPAC Namenitroso 3-(3-methoxyphenyl)sulfanylpyridine-4-carboxylate
SMILESCOc1cccc(Sc2cnccc2C(=O)ON=O)c1
InChIInChI=1S/C13H10N2O4S/c1-18-9-3-2-4-10(7-9)20-12-8-14-6-5-11(12)13(16)19-15-17/h2-8H,1H3
InChIKeyHMICGYVIXPFJRQ-UHFFFAOYSA-N
XLogP3.08
TPSA77.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of nitroso 3-(3-methoxyphenyl)sulfanylpyridine-4-carboxylate?
The IUPAC name of nitroso 3-(3-methoxyphenyl)sulfanylpyridine-4-carboxylate (CID 175595192) is nitroso 3-(3-methoxyphenyl)sulfanylpyridine-4-carboxylate.
What is the SMILES notation for nitroso 3-(3-methoxyphenyl)sulfanylpyridine-4-carboxylate?
The canonical SMILES for nitroso 3-(3-methoxyphenyl)sulfanylpyridine-4-carboxylate is COc1cccc(Sc2cnccc2C(=O)ON=O)c1.
What is the InChIKey of nitroso 3-(3-methoxyphenyl)sulfanylpyridine-4-carboxylate?
The InChIKey is HMICGYVIXPFJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4S/c1-18-9-3-2-4-10(7-9)20-12-8-14-6-5-11(12)13(16)19-15-17/h2-8H,1H3.
What are the key properties of nitroso 3-(3-methoxyphenyl)sulfanylpyridine-4-carboxylate?
nitroso 3-(3-methoxyphenyl)sulfanylpyridine-4-carboxylate has a molecular weight of 290.30 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for nitroso 3-(3-methoxyphenyl)sulfanylpyridine-4-carboxylate is sourced from PubChem (CID 175595192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).