5-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-2-nitrobenzonitrile

C13H7N5O2S — CID 626769

IUPAC5-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-2-nitrobenzonitrile
SMILESN#Cc1cc(Sc2nc3ncccc3[nH]2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H7N5O2S/c14-7-8-6-9(3-4-11(8)18(19)20)21-13-16-10-2-1-5-15-12(10)17-13/h1-6H,(H,15,16,17)
InChIKeyLJOFVSKPWCUTEN-UHFFFAOYSA-N
MW297.30 g/mol
LogP2.89
Rot. Bonds3

About 5-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-2-nitrobenzonitrile

5-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-2-nitrobenzonitrile (PubChem CID 626769) has the molecular formula C13H7N5O2S and a molecular weight of 297.30 g/mol. Its IUPAC name is 5-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-2-nitrobenzonitrile
PubChem CID626769
Molecular FormulaC13H7N5O2S
Molecular Weight297.30 g/mol
Exact Mass297.03
IUPAC Name5-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-2-nitrobenzonitrile
SMILESN#Cc1cc(Sc2nc3ncccc3[nH]2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H7N5O2S/c14-7-8-6-9(3-4-11(8)18(19)20)21-13-16-10-2-1-5-15-12(10)17-13/h1-6H,(H,15,16,17)
InChIKeyLJOFVSKPWCUTEN-UHFFFAOYSA-N
XLogP2.89
TPSA108.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 52.89
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

5-(3-bromophenyl)sulfanyl-2-nitrobenzonitrile
CID 115501636
5-(2-bromophenyl)sulfanyl-2-nitrobenzonitrile
CID 115501609
5-(3-methoxyphenyl)sulfanyl-2-nitrobenzonitrile
CID 86220177
2-nitro-5-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 115501647
2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzonitrile
CID 17221362
2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 3781883
2-(fluoromethylsulfanyl)-1H-imidazo[4,5-b]pyridine
CID 141354829
(2-nitro-3-pyridinyl) thiocyanate
CID 133060510
4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-methylbenzonitrile
CID 81276009
5-[(2-methylphenyl)methylsulfanyl]-2-nitrobenzonitrile
CID 115501633
2-[(6-bromo-3-nitro-2-pyridinyl)amino]pyridine-3-carbonitrile
CID 163228811
4-nitro-2-[(4-nitro-1H-benzimidazol-2-yl)disulfanyl]-1H-benzimidazole
CID 129046933

Frequently Asked Questions

What is the IUPAC name of 5-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-2-nitrobenzonitrile?
The IUPAC name of 5-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-2-nitrobenzonitrile (CID 626769) is 5-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-2-nitrobenzonitrile.
What is the SMILES notation for 5-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-2-nitrobenzonitrile?
The canonical SMILES for 5-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-2-nitrobenzonitrile is N#Cc1cc(Sc2nc3ncccc3[nH]2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-2-nitrobenzonitrile?
The InChIKey is LJOFVSKPWCUTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N5O2S/c14-7-8-6-9(3-4-11(8)18(19)20)21-13-16-10-2-1-5-15-12(10)17-13/h1-6H,(H,15,16,17).
What are the key properties of 5-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-2-nitrobenzonitrile?
5-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-2-nitrobenzonitrile has a molecular weight of 297.30 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-2-nitrobenzonitrile is sourced from PubChem (CID 626769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).