2-bromo-5-(2,4-dimethyl-6-nitrophenoxy)-1,3,4-thiadiazole

C10H8BrN3O3S — CID 64623238

IUPAC2-bromo-5-(2,4-dimethyl-6-nitrophenoxy)-1,3,4-thiadiazole
SMILESCc1cc(C)c(Oc2nnc(Br)s2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H8BrN3O3S/c1-5-3-6(2)8(7(4-5)14(15)16)17-10-13-12-9(11)18-10/h3-4H,1-2H3
InChIKeyXRJHZCRJIGVYSY-UHFFFAOYSA-N
MW330.16 g/mol
LogP3.62
Rot. Bonds3

About 2-bromo-5-(2,4-dimethyl-6-nitrophenoxy)-1,3,4-thiadiazole

2-bromo-5-(2,4-dimethyl-6-nitrophenoxy)-1,3,4-thiadiazole (PubChem CID 64623238) has the molecular formula C10H8BrN3O3S and a molecular weight of 330.16 g/mol. Its IUPAC name is 2-bromo-5-(2,4-dimethyl-6-nitrophenoxy)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-bromo-5-(2,4-dimethyl-6-nitrophenoxy)-1,3,4-thiadiazole
PubChem CID64623238
Molecular FormulaC10H8BrN3O3S
Molecular Weight330.16 g/mol
Exact Mass328.95
IUPAC Name2-bromo-5-(2,4-dimethyl-6-nitrophenoxy)-1,3,4-thiadiazole
SMILESCc1cc(C)c(Oc2nnc(Br)s2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H8BrN3O3S/c1-5-3-6(2)8(7(4-5)14(15)16)17-10-13-12-9(11)18-10/h3-4H,1-2H3
InChIKeyXRJHZCRJIGVYSY-UHFFFAOYSA-N
XLogP3.62
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.16
LogP ≤ 53.62
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

5-bromo-2-(2,4-dimethyl-6-nitrophenoxy)-4-methylpyridine
CID 114870736
2-bromo-5-(3-fluoro-4-nitrophenoxy)-1,3,4-thiadiazole
CID 64622817
3,6-dichloro-5-(2,4-dimethyl-6-nitrophenoxy)-1,2,4-triazine
CID 81037916
5-(2,4-dimethyl-6-nitrophenoxy)pyrazin-2-amine
CID 80664421
4-(2,4-dimethyl-6-nitrophenoxy)benzaldehyde
CID 62099520
4-(bromomethyl)-5-(2,4-dimethyl-6-nitrophenoxy)-1,3-dimethylpyrazole
CID 107088293
2-[4-(chloromethyl)phenoxy]-1,5-dimethyl-3-nitrobenzene
CID 63566433
[5-[(2,4-dimethyl-6-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80614104
5-chloro-4-(2,4-dimethyl-6-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676370
5-(2,4-dimethyl-6-nitrophenoxy)pyridine-2-carboxylic acid
CID 115491121
1-bromo-2-methoxy-5-methyl-3-nitrobenzene;ethane
CID 166130552
[4-(2,4-dimethyl-6-nitrophenoxy)-3-methylphenyl]methanamine
CID 62124219

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(2,4-dimethyl-6-nitrophenoxy)-1,3,4-thiadiazole?
The IUPAC name of 2-bromo-5-(2,4-dimethyl-6-nitrophenoxy)-1,3,4-thiadiazole (CID 64623238) is 2-bromo-5-(2,4-dimethyl-6-nitrophenoxy)-1,3,4-thiadiazole.
What is the SMILES notation for 2-bromo-5-(2,4-dimethyl-6-nitrophenoxy)-1,3,4-thiadiazole?
The canonical SMILES for 2-bromo-5-(2,4-dimethyl-6-nitrophenoxy)-1,3,4-thiadiazole is Cc1cc(C)c(Oc2nnc(Br)s2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-bromo-5-(2,4-dimethyl-6-nitrophenoxy)-1,3,4-thiadiazole?
The InChIKey is XRJHZCRJIGVYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O3S/c1-5-3-6(2)8(7(4-5)14(15)16)17-10-13-12-9(11)18-10/h3-4H,1-2H3.
What are the key properties of 2-bromo-5-(2,4-dimethyl-6-nitrophenoxy)-1,3,4-thiadiazole?
2-bromo-5-(2,4-dimethyl-6-nitrophenoxy)-1,3,4-thiadiazole has a molecular weight of 330.16 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(2,4-dimethyl-6-nitrophenoxy)-1,3,4-thiadiazole is sourced from PubChem (CID 64623238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).