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

C8H4BrN3O3S — CID 64624692

IUPAC2-bromo-5-(3-nitrophenoxy)-1,3,4-thiadiazole
SMILESO=[N+]([O-])c1cccc(Oc2nnc(Br)s2)c1
InChIInChI=1S/C8H4BrN3O3S/c9-7-10-11-8(16-7)15-6-3-1-2-5(4-6)12(13)14/h1-4H
InChIKeyKFBGPQSOZCOQGY-UHFFFAOYSA-N
MW302.11 g/mol
LogP3.00
Rot. Bonds3

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

2-bromo-5-(3-nitrophenoxy)-1,3,4-thiadiazole (PubChem CID 64624692) has the molecular formula C8H4BrN3O3S and a molecular weight of 302.11 g/mol. Its IUPAC name is 2-bromo-5-(3-nitrophenoxy)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-bromo-5-(3-nitrophenoxy)-1,3,4-thiadiazole
PubChem CID64624692
Molecular FormulaC8H4BrN3O3S
Molecular Weight302.11 g/mol
Exact Mass300.92
IUPAC Name2-bromo-5-(3-nitrophenoxy)-1,3,4-thiadiazole
SMILESO=[N+]([O-])c1cccc(Oc2nnc(Br)s2)c1
InChIInChI=1S/C8H4BrN3O3S/c9-7-10-11-8(16-7)15-6-3-1-2-5(4-6)12(13)14/h1-4H
InChIKeyKFBGPQSOZCOQGY-UHFFFAOYSA-N
XLogP3.00
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.11
LogP ≤ 53.00
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-bromo-5-(3-fluoro-4-nitrophenoxy)-1,3,4-thiadiazole
CID 64622817
2-bromo-4-(3-nitrophenoxy)pyrimidine
CID 133055918
3-chloro-6-(3-nitrophenoxy)pyridazine
CID 6400989
3-methyl-5-(3-nitrophenoxy)pyridine
CID 23023073
3-bromo-5-chloro-2-(3-nitrophenoxy)pyridine
CID 114837695
3-bromo-4-methyl-2-(3-nitrophenoxy)pyridine
CID 106877947
5-bromo-4-(3-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676310
3-bromo-2-hydroxy-4-(3-nitrophenoxy)-2H-furan-5-one
CID 53243843
2-bromo-4-(3-nitrophenoxy)benzonitrile
CID 107277002
1-nitro-3-(trideuteriomethoxy)benzene
CID 71551223
5-(3-nitrophenoxy)thiophene-2-carboxylic acid
CID 113404033
1-(iodomethyl)-3-(3-nitrophenoxy)benzene
CID 166790575

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(3-nitrophenoxy)-1,3,4-thiadiazole?
The IUPAC name of 2-bromo-5-(3-nitrophenoxy)-1,3,4-thiadiazole (CID 64624692) is 2-bromo-5-(3-nitrophenoxy)-1,3,4-thiadiazole.
What is the SMILES notation for 2-bromo-5-(3-nitrophenoxy)-1,3,4-thiadiazole?
The canonical SMILES for 2-bromo-5-(3-nitrophenoxy)-1,3,4-thiadiazole is O=[N+]([O-])c1cccc(Oc2nnc(Br)s2)c1.
What is the InChIKey of 2-bromo-5-(3-nitrophenoxy)-1,3,4-thiadiazole?
The InChIKey is KFBGPQSOZCOQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrN3O3S/c9-7-10-11-8(16-7)15-6-3-1-2-5(4-6)12(13)14/h1-4H.
What are the key properties of 2-bromo-5-(3-nitrophenoxy)-1,3,4-thiadiazole?
2-bromo-5-(3-nitrophenoxy)-1,3,4-thiadiazole has a molecular weight of 302.11 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(3-nitrophenoxy)-1,3,4-thiadiazole is sourced from PubChem (CID 64624692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).