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

C10H7BrN2O3S — CID 103525472

IUPAC2-(4-bromo-2-nitrophenyl)sulfanyl-4-methyl-1,3-oxazole
SMILESCc1coc(Sc2ccc(Br)cc2[N+](=O)[O-])n1
InChIInChI=1S/C10H7BrN2O3S/c1-6-5-16-10(12-6)17-9-3-2-7(11)4-8(9)13(14)15/h2-5H,1H3
InChIKeyDFUAYVNDXODQJG-UHFFFAOYSA-N
MW315.15 g/mol
LogP3.80
Rot. Bonds3

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

2-(4-bromo-2-nitrophenyl)sulfanyl-4-methyl-1,3-oxazole (PubChem CID 103525472) has the molecular formula C10H7BrN2O3S and a molecular weight of 315.15 g/mol. Its IUPAC name is 2-(4-bromo-2-nitrophenyl)sulfanyl-4-methyl-1,3-oxazole.

Molecular Properties

Compound Name2-(4-bromo-2-nitrophenyl)sulfanyl-4-methyl-1,3-oxazole
PubChem CID103525472
Molecular FormulaC10H7BrN2O3S
Molecular Weight315.15 g/mol
Exact Mass313.94
IUPAC Name2-(4-bromo-2-nitrophenyl)sulfanyl-4-methyl-1,3-oxazole
SMILESCc1coc(Sc2ccc(Br)cc2[N+](=O)[O-])n1
InChIInChI=1S/C10H7BrN2O3S/c1-6-5-16-10(12-6)17-9-3-2-7(11)4-8(9)13(14)15/h2-5H,1H3
InChIKeyDFUAYVNDXODQJG-UHFFFAOYSA-N
XLogP3.80
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.15
LogP ≤ 53.80
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-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921491
2-(3-Fluoro-2-nitrophenyl)sulfanyl-4-methyl-1,3-oxazole
CID 106923416
2-(3-Fluoro-5-nitrophenyl)sulfanyl-4-methyl-1,3-oxazole
CID 106923457
2-(4-Bromo-2-nitrophenyl)sulfanyl-1,3-oxazole
CID 106898498
5-Bromo-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921489
4-Bromo-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921536
2-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-5-nitroaniline
CID 106921547
3-Bromo-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921558
5-Bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]aniline
CID 106921643
3-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitroaniline
CID 113894282

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-nitrophenyl)sulfanyl-4-methyl-1,3-oxazole?
The IUPAC name of 2-(4-bromo-2-nitrophenyl)sulfanyl-4-methyl-1,3-oxazole (CID 103525472) is 2-(4-bromo-2-nitrophenyl)sulfanyl-4-methyl-1,3-oxazole.
What is the SMILES notation for 2-(4-bromo-2-nitrophenyl)sulfanyl-4-methyl-1,3-oxazole?
The canonical SMILES for 2-(4-bromo-2-nitrophenyl)sulfanyl-4-methyl-1,3-oxazole is Cc1coc(Sc2ccc(Br)cc2[N+](=O)[O-])n1.
What is the InChIKey of 2-(4-bromo-2-nitrophenyl)sulfanyl-4-methyl-1,3-oxazole?
The InChIKey is DFUAYVNDXODQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2O3S/c1-6-5-16-10(12-6)17-9-3-2-7(11)4-8(9)13(14)15/h2-5H,1H3.
What are the key properties of 2-(4-bromo-2-nitrophenyl)sulfanyl-4-methyl-1,3-oxazole?
2-(4-bromo-2-nitrophenyl)sulfanyl-4-methyl-1,3-oxazole has a molecular weight of 315.15 g/mol, XLogP of 3.80, 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-4-methyl-1,3-oxazole is sourced from PubChem (CID 103525472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).