2-(3-hydroxyphenyl)sulfanyl-3-nitropyridine-4-carbonitrile

C12H7N3O3S — CID 104576647

IUPAC2-(3-hydroxyphenyl)sulfanyl-3-nitropyridine-4-carbonitrile
SMILESN#Cc1ccnc(Sc2cccc(O)c2)c1[N+](=O)[O-]
InChIInChI=1S/C12H7N3O3S/c13-7-8-4-5-14-12(11(8)15(17)18)19-10-3-1-2-9(16)6-10/h1-6,16H
InChIKeyNTGLKJFIBIZFJR-UHFFFAOYSA-N
MW273.27 g/mol
LogP2.72
Rot. Bonds3

About 2-(3-hydroxyphenyl)sulfanyl-3-nitropyridine-4-carbonitrile

2-(3-hydroxyphenyl)sulfanyl-3-nitropyridine-4-carbonitrile (PubChem CID 104576647) has the molecular formula C12H7N3O3S and a molecular weight of 273.27 g/mol. Its IUPAC name is 2-(3-hydroxyphenyl)sulfanyl-3-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(3-hydroxyphenyl)sulfanyl-3-nitropyridine-4-carbonitrile
PubChem CID104576647
Molecular FormulaC12H7N3O3S
Molecular Weight273.27 g/mol
Exact Mass273.02
IUPAC Name2-(3-hydroxyphenyl)sulfanyl-3-nitropyridine-4-carbonitrile
SMILESN#Cc1ccnc(Sc2cccc(O)c2)c1[N+](=O)[O-]
InChIInChI=1S/C12H7N3O3S/c13-7-8-4-5-14-12(11(8)15(17)18)19-10-3-1-2-9(16)6-10/h1-6,16H
InChIKeyNTGLKJFIBIZFJR-UHFFFAOYSA-N
XLogP2.72
TPSA100.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(1-hydroxypropan-2-ylsulfanyl)-3-nitropyridine-4-carbonitrile
CID 115697099
3-(3-methyl-2-nitrophenyl)sulfanylphenol
CID 114041920
3-[(3-bromo-2-pyridinyl)sulfanyl]phenol
CID 104591047
3-[(3-chloro-2-pyridinyl)sulfanyl]phenol
CID 104590879
3-[(3-nitro-4-pyridinyl)sulfanyl]phenol
CID 104590958
4-(3-hydroxyphenyl)sulfanyl-2-methylbenzonitrile
CID 104590967
2-chloro-4-(3-hydroxyphenyl)sulfanylbenzonitrile
CID 104590955
3-(3-nitroquinolin-4-yl)sulfanylphenol
CID 104590990
2-(3-hydroxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 104590888
3-(2-hydroxyphenyl)sulfanyl-2-nitrobenzonitrile
CID 104720094
2-(3-hydroxyphenyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 104590981
3-(2-bromo-4-nitrophenyl)sulfanylphenol
CID 104590962

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyphenyl)sulfanyl-3-nitropyridine-4-carbonitrile?
The IUPAC name of 2-(3-hydroxyphenyl)sulfanyl-3-nitropyridine-4-carbonitrile (CID 104576647) is 2-(3-hydroxyphenyl)sulfanyl-3-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-(3-hydroxyphenyl)sulfanyl-3-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-(3-hydroxyphenyl)sulfanyl-3-nitropyridine-4-carbonitrile is N#Cc1ccnc(Sc2cccc(O)c2)c1[N+](=O)[O-].
What is the InChIKey of 2-(3-hydroxyphenyl)sulfanyl-3-nitropyridine-4-carbonitrile?
The InChIKey is NTGLKJFIBIZFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O3S/c13-7-8-4-5-14-12(11(8)15(17)18)19-10-3-1-2-9(16)6-10/h1-6,16H.
What are the key properties of 2-(3-hydroxyphenyl)sulfanyl-3-nitropyridine-4-carbonitrile?
2-(3-hydroxyphenyl)sulfanyl-3-nitropyridine-4-carbonitrile has a molecular weight of 273.27 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyphenyl)sulfanyl-3-nitropyridine-4-carbonitrile is sourced from PubChem (CID 104576647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).