2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzonitrile

C14H8N4O2S — CID 17221362

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Sc1nc2ccccc2[nH]1
InChIInChI=1S/C14H8N4O2S/c15-8-9-7-10(18(19)20)5-6-13(9)21-14-16-11-3-1-2-4-12(11)17-14/h1-7H,(H,16,17)
InChIKeyGGEJWXSIIRUJEA-UHFFFAOYSA-N
MW296.31 g/mol
LogP3.49
Rot. Bonds3

About 2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzonitrile

2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzonitrile (PubChem CID 17221362) has the molecular formula C14H8N4O2S and a molecular weight of 296.31 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzonitrile
PubChem CID17221362
Molecular FormulaC14H8N4O2S
Molecular Weight296.31 g/mol
Exact Mass296.04
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Sc1nc2ccccc2[nH]1
InChIInChI=1S/C14H8N4O2S/c15-8-9-7-10(18(19)20)5-6-13(9)21-14-16-11-3-1-2-4-12(11)17-14/h1-7H,(H,16,17)
InChIKeyGGEJWXSIIRUJEA-UHFFFAOYSA-N
XLogP3.49
TPSA95.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzaldehyde
CID 27184535
5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzonitrile
CID 107930978
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-benzimidazole
CID 5093656
2-[2-(1H-benzimidazol-2-yl)ethylamino]-5-nitrobenzonitrile
CID 51429599
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-5-nitrobenzaldehyde
CID 23102050
2-(1H-benzimidazol-2-yl)-3-(3,5-dinitrophenyl)-3-oxopropanenitrile
CID 23963467
2-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]-1H-benzimidazole
CID 43260489
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2586033
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7756147
2-ethylsulfanyl-5-nitrobenzonitrile
CID 57448181
5-nitro-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylbenzonitrile
CID 8000217
2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile
CID 706763

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzonitrile?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzonitrile (CID 17221362) is 2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzonitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1Sc1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzonitrile?
The InChIKey is GGEJWXSIIRUJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4O2S/c15-8-9-7-10(18(19)20)5-6-13(9)21-14-16-11-3-1-2-4-12(11)17-14/h1-7H,(H,16,17).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzonitrile?
2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzonitrile has a molecular weight of 296.31 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzonitrile is sourced from PubChem (CID 17221362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).