5-[(4-bromo-2-nitrophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine

C10H9BrN4O3S — CID 80614242

IUPAC5-[(4-bromo-2-nitrophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
SMILESCNc1nnc(COc2ccc(Br)cc2[N+](=O)[O-])s1
InChIInChI=1S/C10H9BrN4O3S/c1-12-10-14-13-9(19-10)5-18-8-3-2-6(11)4-7(8)15(16)17/h2-4H,5H2,1H3,(H,12,14)
InChIKeyXYTBQWKDJCGXNW-UHFFFAOYSA-N
MW345.18 g/mol
LogP2.83
Rot. Bonds5

About 5-[(4-bromo-2-nitrophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine

5-[(4-bromo-2-nitrophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine (PubChem CID 80614242) has the molecular formula C10H9BrN4O3S and a molecular weight of 345.18 g/mol. Its IUPAC name is 5-[(4-bromo-2-nitrophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(4-bromo-2-nitrophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
PubChem CID80614242
Molecular FormulaC10H9BrN4O3S
Molecular Weight345.18 g/mol
Exact Mass343.96
IUPAC Name5-[(4-bromo-2-nitrophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
SMILESCNc1nnc(COc2ccc(Br)cc2[N+](=O)[O-])s1
InChIInChI=1S/C10H9BrN4O3S/c1-12-10-14-13-9(19-10)5-18-8-3-2-6(11)4-7(8)15(16)17/h2-4H,5H2,1H3,(H,12,14)
InChIKeyXYTBQWKDJCGXNW-UHFFFAOYSA-N
XLogP2.83
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(4-bromo-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 80614138
5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 103484074
[5-[(4-methoxy-2-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80613395
[5-[(4-fluoro-2-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80614218
[5-[(4-methoxy-3-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 103202266
[5-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80614326
5-[(4,5-dichloro-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 107501543
4-bromo-1-[(4-methylphenyl)methoxy]-2-nitrobenzene
CID 143874994
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
4-bromo-2-nitro-1-propoxybenzene
CID 61373992
[5-[(2,5-dimethyl-4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80614117
1-(4-bromo-2-nitrophenoxy)-2-methylpropan-2-amine
CID 64538603

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2-nitrophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(4-bromo-2-nitrophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine (CID 80614242) is 5-[(4-bromo-2-nitrophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(4-bromo-2-nitrophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(4-bromo-2-nitrophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine is CNc1nnc(COc2ccc(Br)cc2[N+](=O)[O-])s1.
What is the InChIKey of 5-[(4-bromo-2-nitrophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine?
The InChIKey is XYTBQWKDJCGXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN4O3S/c1-12-10-14-13-9(19-10)5-18-8-3-2-6(11)4-7(8)15(16)17/h2-4H,5H2,1H3,(H,12,14).
What are the key properties of 5-[(4-bromo-2-nitrophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine?
5-[(4-bromo-2-nitrophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine has a molecular weight of 345.18 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2-nitrophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80614242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).