4-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-1,3-thiazol-2-amine

C11H10BrN3O3S — CID 79844951

IUPAC4-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-1,3-thiazol-2-amine
SMILESCc1cc(Br)cc([N+](=O)[O-])c1OCc1csc(N)n1
InChIInChI=1S/C11H10BrN3O3S/c1-6-2-7(12)3-9(15(16)17)10(6)18-4-8-5-19-11(13)14-8/h2-3,5H,4H2,1H3,(H2,13,14)
InChIKeyXXMOJUWOZWIDBN-UHFFFAOYSA-N
MW344.19 g/mol
LogP3.28
Rot. Bonds4

About 4-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-1,3-thiazol-2-amine

4-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-1,3-thiazol-2-amine (PubChem CID 79844951) has the molecular formula C11H10BrN3O3S and a molecular weight of 344.19 g/mol. Its IUPAC name is 4-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-1,3-thiazol-2-amine
PubChem CID79844951
Molecular FormulaC11H10BrN3O3S
Molecular Weight344.19 g/mol
Exact Mass342.96
IUPAC Name4-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-1,3-thiazol-2-amine
SMILESCc1cc(Br)cc([N+](=O)[O-])c1OCc1csc(N)n1
InChIInChI=1S/C11H10BrN3O3S/c1-6-2-7(12)3-9(15(16)17)10(6)18-4-8-5-19-11(13)14-8/h2-3,5H,4H2,1H3,(H2,13,14)
InChIKeyXXMOJUWOZWIDBN-UHFFFAOYSA-N
XLogP3.28
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.19
LogP ≤ 53.28
H-Bond Donors ≤ 51
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

6-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]pyridin-2-amine
CID 79841922
3-bromo-2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]thiophene
CID 79844968
4-[(4,5-dichloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-amine
CID 107499877
2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-5-chloro-1,3,4-thiadiazole
CID 80606234
[5-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80614326
1-(4-bromo-2-methyl-6-nitrophenoxy)propan-2-amine
CID 102689396
3-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-2,4-dichloropyridine
CID 165114514
4-[(2,3,6-trimethylphenoxy)methyl]-1,3-thiazol-2-amine
CID 28913056
3-(4-bromo-2-methyl-6-nitrophenoxy)propane-1-sulfonamide
CID 79843683
[5-bromo-3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine
CID 112619888
5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-1-methyl-3-nitrobenzene
CID 79844533
5-bromo-2-[(3-bromo-4-fluorophenyl)methoxy]-1-methyl-3-nitrobenzene
CID 79844534

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-1,3-thiazol-2-amine (CID 79844951) is 4-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-1,3-thiazol-2-amine is Cc1cc(Br)cc([N+](=O)[O-])c1OCc1csc(N)n1.
What is the InChIKey of 4-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-1,3-thiazol-2-amine?
The InChIKey is XXMOJUWOZWIDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O3S/c1-6-2-7(12)3-9(15(16)17)10(6)18-4-8-5-19-11(13)14-8/h2-3,5H,4H2,1H3,(H2,13,14).
What are the key properties of 4-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-1,3-thiazol-2-amine?
4-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-1,3-thiazol-2-amine has a molecular weight of 344.19 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 79844951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).