4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrobenzonitrile

C11H7N3O3S — CID 106922403

IUPAC4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrobenzonitrile
SMILESCc1coc(Sc2ccc(C#N)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C11H7N3O3S/c1-7-6-17-11(13-7)18-9-3-2-8(5-12)10(4-9)14(15)16/h2-4,6H,1H3
InChIKeyXHOPDOGGSSGBQC-UHFFFAOYSA-N
MW261.26 g/mol
LogP2.91
Rot. Bonds3

About 4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrobenzonitrile

4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrobenzonitrile (PubChem CID 106922403) has the molecular formula C11H7N3O3S and a molecular weight of 261.26 g/mol. Its IUPAC name is 4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrobenzonitrile
PubChem CID106922403
Molecular FormulaC11H7N3O3S
Molecular Weight261.26 g/mol
Exact Mass261.02
IUPAC Name4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrobenzonitrile
SMILESCc1coc(Sc2ccc(C#N)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C11H7N3O3S/c1-7-6-17-11(13-7)18-9-3-2-8(5-12)10(4-9)14(15)16/h2-4,6H,1H3
InChIKeyXHOPDOGGSSGBQC-UHFFFAOYSA-N
XLogP2.91
TPSA92.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 52.91
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]-4-methyl-1,3-oxazole
CID 106921284
2-(3-Fluoro-5-nitrophenyl)sulfanyl-4-methyl-1,3-oxazole
CID 106923457
2-[(2-Fluoro-3-nitrophenyl)methylsulfanyl]-4-methyl-1,3-oxazole
CID 107349745
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-nitrobenzonitrile
CID 17527947
4-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzonitrile
CID 25647430
2-Methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921464
2-Amino-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile
CID 106921497
2-[2-Amino-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]acetonitrile
CID 106921503
3-Amino-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile
CID 106921513
2-Amino-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile
CID 106921523
2-Methyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921548
2-Amino-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile
CID 106921606

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrobenzonitrile?
The IUPAC name of 4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrobenzonitrile (CID 106922403) is 4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrobenzonitrile.
What is the SMILES notation for 4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrobenzonitrile?
The canonical SMILES for 4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrobenzonitrile is Cc1coc(Sc2ccc(C#N)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrobenzonitrile?
The InChIKey is XHOPDOGGSSGBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O3S/c1-7-6-17-11(13-7)18-9-3-2-8(5-12)10(4-9)14(15)16/h2-4,6H,1H3.
What are the key properties of 4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrobenzonitrile?
4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrobenzonitrile has a molecular weight of 261.26 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrobenzonitrile is sourced from PubChem (CID 106922403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).