4-[(3-bromo-5-nitrophenoxy)methyl]-5-chlorothiadiazole

C9H5BrClN3O3S — CID 103588537

IUPAC4-[(3-bromo-5-nitrophenoxy)methyl]-5-chlorothiadiazole
SMILESO=[N+]([O-])c1cc(Br)cc(OCc2nnsc2Cl)c1
InChIInChI=1S/C9H5BrClN3O3S/c10-5-1-6(14(15)16)3-7(2-5)17-4-8-9(11)18-13-12-8/h1-3H,4H2
InChIKeyKXURDHIJEQOKTE-UHFFFAOYSA-N
MW350.58 g/mol
LogP3.44
Rot. Bonds4

About 4-[(3-bromo-5-nitrophenoxy)methyl]-5-chlorothiadiazole

4-[(3-bromo-5-nitrophenoxy)methyl]-5-chlorothiadiazole (PubChem CID 103588537) has the molecular formula C9H5BrClN3O3S and a molecular weight of 350.58 g/mol. Its IUPAC name is 4-[(3-bromo-5-nitrophenoxy)methyl]-5-chlorothiadiazole.

Molecular Properties

Compound Name4-[(3-bromo-5-nitrophenoxy)methyl]-5-chlorothiadiazole
PubChem CID103588537
Molecular FormulaC9H5BrClN3O3S
Molecular Weight350.58 g/mol
Exact Mass348.89
IUPAC Name4-[(3-bromo-5-nitrophenoxy)methyl]-5-chlorothiadiazole
SMILESO=[N+]([O-])c1cc(Br)cc(OCc2nnsc2Cl)c1
InChIInChI=1S/C9H5BrClN3O3S/c10-5-1-6(14(15)16)3-7(2-5)17-4-8-9(11)18-13-12-8/h1-3H,4H2
InChIKeyKXURDHIJEQOKTE-UHFFFAOYSA-N
XLogP3.44
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.58
LogP ≤ 53.44
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-chloro-4-[(3,5-dimethylphenoxy)methyl]thiadiazole
CID 43407935
1-bromo-3-(5-chloropentoxy)-5-nitrobenzene
CID 103588512
[4-[(3-bromo-5-nitrophenoxy)methyl]phenyl]methanol
CID 103589250
1-bromo-3-(3-bromopropoxy)-5-nitrobenzene
CID 103588530
2-(3-bromo-5-nitrophenoxy)-N-methylethanamine
CID 103588685
1-(3-bromo-5-nitrophenoxy)-2-methylpropan-2-amine
CID 142787277
[5-[(3-bromo-5-nitrophenoxy)methyl]-1,3-thiazol-2-yl]hydrazine
CID 103589477
9-(3-bromo-5-nitrophenoxy)nonane-1-thiol
CID 103589603
[5-[(3-bromo-5-nitrophenoxy)methyl]pyrazin-2-yl]hydrazine
CID 103589476
5-chloro-4-[(2-fluoro-6-nitrophenoxy)methyl]thiadiazole
CID 104831633
4-[(3-bromo-5-nitrophenoxy)methyl]benzoic acid
CID 103588410
2-(3-bromo-5-nitrophenoxy)ethanesulfonamide
CID 103589539

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-nitrophenoxy)methyl]-5-chlorothiadiazole?
The IUPAC name of 4-[(3-bromo-5-nitrophenoxy)methyl]-5-chlorothiadiazole (CID 103588537) is 4-[(3-bromo-5-nitrophenoxy)methyl]-5-chlorothiadiazole.
What is the SMILES notation for 4-[(3-bromo-5-nitrophenoxy)methyl]-5-chlorothiadiazole?
The canonical SMILES for 4-[(3-bromo-5-nitrophenoxy)methyl]-5-chlorothiadiazole is O=[N+]([O-])c1cc(Br)cc(OCc2nnsc2Cl)c1.
What is the InChIKey of 4-[(3-bromo-5-nitrophenoxy)methyl]-5-chlorothiadiazole?
The InChIKey is KXURDHIJEQOKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClN3O3S/c10-5-1-6(14(15)16)3-7(2-5)17-4-8-9(11)18-13-12-8/h1-3H,4H2.
What are the key properties of 4-[(3-bromo-5-nitrophenoxy)methyl]-5-chlorothiadiazole?
4-[(3-bromo-5-nitrophenoxy)methyl]-5-chlorothiadiazole has a molecular weight of 350.58 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-nitrophenoxy)methyl]-5-chlorothiadiazole is sourced from PubChem (CID 103588537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).