2-(4-bromo-2-nitrophenyl)sulfanyl-1,3-oxazole

C9H5BrN2O3S — CID 106898498

IUPAC2-(4-bromo-2-nitrophenyl)sulfanyl-1,3-oxazole
SMILESO=[N+]([O-])c1cc(Br)ccc1Sc1ncco1
InChIInChI=1S/C9H5BrN2O3S/c10-6-1-2-8(7(5-6)12(13)14)16-9-11-3-4-15-9/h1-5H
InChIKeyLFFQKTJKYKAGAF-UHFFFAOYSA-N
MW301.12 g/mol
LogP3.50
Rot. Bonds3

About 2-(4-bromo-2-nitrophenyl)sulfanyl-1,3-oxazole

2-(4-bromo-2-nitrophenyl)sulfanyl-1,3-oxazole (PubChem CID 106898498) has the molecular formula C9H5BrN2O3S and a molecular weight of 301.12 g/mol. Its IUPAC name is 2-(4-bromo-2-nitrophenyl)sulfanyl-1,3-oxazole.

Molecular Properties

Compound Name2-(4-bromo-2-nitrophenyl)sulfanyl-1,3-oxazole
PubChem CID106898498
Molecular FormulaC9H5BrN2O3S
Molecular Weight301.12 g/mol
Exact Mass299.92
IUPAC Name2-(4-bromo-2-nitrophenyl)sulfanyl-1,3-oxazole
SMILESO=[N+]([O-])c1cc(Br)ccc1Sc1ncco1
InChIInChI=1S/C9H5BrN2O3S/c10-6-1-2-8(7(5-6)12(13)14)16-9-11-3-4-15-9/h1-5H
InChIKeyLFFQKTJKYKAGAF-UHFFFAOYSA-N
XLogP3.50
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.12
LogP ≤ 53.50
H-Bond Donors ≤ 50
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

5-Bromo-4-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921332
4-Bromo-5-fluoro-2-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921409
2-(3-Fluoro-2-nitrophenyl)sulfanyl-1,3-oxazole
CID 106923336
2-(3-Fluoro-5-nitrophenyl)sulfanyl-1,3-oxazole
CID 106923378
2-(2,6-Difluoro-4-nitrophenyl)sulfanyl-1,3-oxazole
CID 121588619
2-[(4-Bromo-3-nitrophenyl)methylsulfanyl]-1,3-oxazole
CID 100675198
2-(4-Bromo-2-nitrophenyl)sulfanyl-4-methyl-1,3-oxazole
CID 103525472
5-Bromo-2-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921330
4-Bromo-2-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921377
5-Nitro-2-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921390
3-Bromo-4-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106921401
2-Nitro-3-(1,3-oxazol-2-ylsulfanyl)aniline
CID 106928236

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-nitrophenyl)sulfanyl-1,3-oxazole?
The IUPAC name of 2-(4-bromo-2-nitrophenyl)sulfanyl-1,3-oxazole (CID 106898498) is 2-(4-bromo-2-nitrophenyl)sulfanyl-1,3-oxazole.
What is the SMILES notation for 2-(4-bromo-2-nitrophenyl)sulfanyl-1,3-oxazole?
The canonical SMILES for 2-(4-bromo-2-nitrophenyl)sulfanyl-1,3-oxazole is O=[N+]([O-])c1cc(Br)ccc1Sc1ncco1.
What is the InChIKey of 2-(4-bromo-2-nitrophenyl)sulfanyl-1,3-oxazole?
The InChIKey is LFFQKTJKYKAGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN2O3S/c10-6-1-2-8(7(5-6)12(13)14)16-9-11-3-4-15-9/h1-5H.
What are the key properties of 2-(4-bromo-2-nitrophenyl)sulfanyl-1,3-oxazole?
2-(4-bromo-2-nitrophenyl)sulfanyl-1,3-oxazole has a molecular weight of 301.12 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-nitrophenyl)sulfanyl-1,3-oxazole is sourced from PubChem (CID 106898498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).