2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-5-chloro-1,3,4-thiadiazole

C10H7BrClN3O3S — CID 80606234

IUPAC2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-5-chloro-1,3,4-thiadiazole
SMILESCc1cc(Br)cc([N+](=O)[O-])c1OCc1nnc(Cl)s1
InChIInChI=1S/C10H7BrClN3O3S/c1-5-2-6(11)3-7(15(16)17)9(5)18-4-8-13-14-10(12)19-8/h2-3H,4H2,1H3
InChIKeyUVCWAJBTLKWTDV-UHFFFAOYSA-N
MW364.61 g/mol
LogP3.75
Rot. Bonds4

About 2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-5-chloro-1,3,4-thiadiazole

2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-5-chloro-1,3,4-thiadiazole (PubChem CID 80606234) has the molecular formula C10H7BrClN3O3S and a molecular weight of 364.61 g/mol. Its IUPAC name is 2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-5-chloro-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-5-chloro-1,3,4-thiadiazole
PubChem CID80606234
Molecular FormulaC10H7BrClN3O3S
Molecular Weight364.61 g/mol
Exact Mass362.91
IUPAC Name2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-5-chloro-1,3,4-thiadiazole
SMILESCc1cc(Br)cc([N+](=O)[O-])c1OCc1nnc(Cl)s1
InChIInChI=1S/C10H7BrClN3O3S/c1-5-2-6(11)3-7(15(16)17)9(5)18-4-8-13-14-10(12)19-8/h2-3H,4H2,1H3
InChIKeyUVCWAJBTLKWTDV-UHFFFAOYSA-N
XLogP3.75
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.61
LogP ≤ 53.75
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-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80614326
3-bromo-2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]thiophene
CID 79844968
3-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-2,4-dichloropyridine
CID 165114514
4-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-1,3-thiazol-2-amine
CID 79844951
[5-[(2,4-dimethyl-6-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80614104
3-(4-bromo-2-methyl-6-nitrophenoxy)propane-1-sulfonyl chloride
CID 79842594
5-bromo-2-[(3-bromo-4-fluorophenyl)methoxy]-1-methyl-3-nitrobenzene
CID 79844534
5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-1-methyl-3-nitrobenzene
CID 79844533
6-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]pyridin-2-amine
CID 79841922
2-(4-bromo-2-methyl-6-nitrophenoxy)-1-(5-methylthiophen-2-yl)ethanone
CID 79843602
1-(4-bromo-2-methyl-6-nitrophenoxy)propan-2-amine
CID 102689396
4-(4-bromo-2-methyl-6-nitrophenoxy)-6-chloropyrimidin-2-amine
CID 80738864

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-5-chloro-1,3,4-thiadiazole?
The IUPAC name of 2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-5-chloro-1,3,4-thiadiazole (CID 80606234) is 2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-5-chloro-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-5-chloro-1,3,4-thiadiazole?
The canonical SMILES for 2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-5-chloro-1,3,4-thiadiazole is Cc1cc(Br)cc([N+](=O)[O-])c1OCc1nnc(Cl)s1.
What is the InChIKey of 2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-5-chloro-1,3,4-thiadiazole?
The InChIKey is UVCWAJBTLKWTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClN3O3S/c1-5-2-6(11)3-7(15(16)17)9(5)18-4-8-13-14-10(12)19-8/h2-3H,4H2,1H3.
What are the key properties of 2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-5-chloro-1,3,4-thiadiazole?
2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-5-chloro-1,3,4-thiadiazole has a molecular weight of 364.61 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-5-chloro-1,3,4-thiadiazole is sourced from PubChem (CID 80606234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).