3-bromo-2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]thiophene

C12H9Br2NO3S — CID 79844968

IUPAC3-bromo-2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]thiophene
SMILESCc1cc(Br)cc([N+](=O)[O-])c1OCc1sccc1Br
InChIInChI=1S/C12H9Br2NO3S/c1-7-4-8(13)5-10(15(16)17)12(7)18-6-11-9(14)2-3-19-11/h2-5H,6H2,1H3
InChIKeyZRBFMVACSSUAFB-UHFFFAOYSA-N
MW407.08 g/mol
LogP5.07
Rot. Bonds4

About 3-bromo-2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]thiophene

3-bromo-2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]thiophene (PubChem CID 79844968) has the molecular formula C12H9Br2NO3S and a molecular weight of 407.08 g/mol. Its IUPAC name is 3-bromo-2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]thiophene.

Molecular Properties

Compound Name3-bromo-2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]thiophene
PubChem CID79844968
Molecular FormulaC12H9Br2NO3S
Molecular Weight407.08 g/mol
Exact Mass404.87
IUPAC Name3-bromo-2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]thiophene
SMILESCc1cc(Br)cc([N+](=O)[O-])c1OCc1sccc1Br
InChIInChI=1S/C12H9Br2NO3S/c1-7-4-8(13)5-10(15(16)17)12(7)18-6-11-9(14)2-3-19-11/h2-5H,6H2,1H3
InChIKeyZRBFMVACSSUAFB-UHFFFAOYSA-N
XLogP5.07
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.08
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-[5-bromo-2-[(3-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanone
CID 116541787
2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-5-chloro-1,3,4-thiadiazole
CID 80606234
5-bromo-2-[(3-bromo-4-fluorophenyl)methoxy]-1-methyl-3-nitrobenzene
CID 79844534
[5-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80614326
5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-1-methyl-3-nitrobenzene
CID 79844533
4-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-1,3-thiazol-2-amine
CID 79844951
3-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]-2,4-dichloropyridine
CID 165114514
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
5-(4-bromo-2-methyl-6-nitrophenoxy)pentan-2-one
CID 79844964
1-(4-bromo-2-methyl-6-nitrophenoxy)-3-methylbutan-2-one
CID 79841915

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]thiophene?
The IUPAC name of 3-bromo-2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]thiophene (CID 79844968) is 3-bromo-2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]thiophene.
What is the SMILES notation for 3-bromo-2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]thiophene?
The canonical SMILES for 3-bromo-2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]thiophene is Cc1cc(Br)cc([N+](=O)[O-])c1OCc1sccc1Br.
What is the InChIKey of 3-bromo-2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]thiophene?
The InChIKey is ZRBFMVACSSUAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2NO3S/c1-7-4-8(13)5-10(15(16)17)12(7)18-6-11-9(14)2-3-19-11/h2-5H,6H2,1H3.
What are the key properties of 3-bromo-2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]thiophene?
3-bromo-2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]thiophene has a molecular weight of 407.08 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]thiophene is sourced from PubChem (CID 79844968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).