5-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzonitrile

C10H5N3O3S — CID 106898497

IUPAC5-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Sc1ncco1
InChIInChI=1S/C10H5N3O3S/c11-6-7-5-8(13(14)15)1-2-9(7)17-10-12-3-4-16-10/h1-5H
InChIKeyJBPTUADRVVWPRR-UHFFFAOYSA-N
MW247.24 g/mol
LogP2.61
Rot. Bonds3

About 5-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzonitrile

5-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzonitrile (PubChem CID 106898497) has the molecular formula C10H5N3O3S and a molecular weight of 247.24 g/mol. Its IUPAC name is 5-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzonitrile.

Molecular Properties

Compound Name5-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzonitrile
PubChem CID106898497
Molecular FormulaC10H5N3O3S
Molecular Weight247.24 g/mol
Exact Mass247.01
IUPAC Name5-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Sc1ncco1
InChIInChI=1S/C10H5N3O3S/c11-6-7-5-8(13(14)15)1-2-9(7)17-10-12-3-4-16-10/h1-5H
InChIKeyJBPTUADRVVWPRR-UHFFFAOYSA-N
XLogP2.61
TPSA92.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 52.61
H-Bond Donors ≤ 50
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-[(3-Fluoro-4-nitrophenyl)methylsulfanyl]-1,3-oxazole
CID 106921271
4-(1,3-Oxazol-2-ylsulfanyl)-3-(trifluoromethyl)aniline
CID 106921387
3-(Difluoromethyl)-4-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921389
2-(3-Fluoro-2-nitrophenyl)sulfanyl-1,3-oxazole
CID 106923336
2-(3-Fluoro-5-nitrophenyl)sulfanyl-1,3-oxazole
CID 106923378
2-[(2-Fluoro-3-nitrophenyl)methylsulfanyl]-1,3-oxazole
CID 107349744
2-(2,6-Difluoro-4-nitrophenyl)sulfanyl-1,3-oxazole
CID 121588619
3-Methyl-4-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921298
2-Amino-5-(1,3-oxazol-2-ylsulfanyl)benzonitrile
CID 106921337
2-[2-Amino-5-(1,3-oxazol-2-ylsulfanyl)phenyl]acetonitrile
CID 106921342
3-Amino-4-(1,3-oxazol-2-ylsulfanyl)benzonitrile
CID 106921351
4-Amino-3-(1,3-oxazol-2-ylsulfanyl)benzonitrile
CID 106921363

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzonitrile?
The IUPAC name of 5-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzonitrile (CID 106898497) is 5-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzonitrile.
What is the SMILES notation for 5-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzonitrile?
The canonical SMILES for 5-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzonitrile is N#Cc1cc([N+](=O)[O-])ccc1Sc1ncco1.
What is the InChIKey of 5-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzonitrile?
The InChIKey is JBPTUADRVVWPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5N3O3S/c11-6-7-5-8(13(14)15)1-2-9(7)17-10-12-3-4-16-10/h1-5H.
What are the key properties of 5-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzonitrile?
5-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzonitrile has a molecular weight of 247.24 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzonitrile is sourced from PubChem (CID 106898497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).