2-[2-[(4-bromo-3-nitrophenyl)methoxy]ethyl]thiophene

C13H12BrNO3S — CID 113335363

IUPAC2-[2-[(4-bromo-3-nitrophenyl)methoxy]ethyl]thiophene
SMILESO=[N+]([O-])c1cc(COCCc2cccs2)ccc1Br
InChIInChI=1S/C13H12BrNO3S/c14-12-4-3-10(8-13(12)15(16)17)9-18-6-5-11-2-1-7-19-11/h1-4,7-8H,5-6,9H2
InChIKeyMJKWEPFSDITYMZ-UHFFFAOYSA-N
MW342.21 g/mol
LogP4.18
Rot. Bonds6

About 2-[2-[(4-bromo-3-nitrophenyl)methoxy]ethyl]thiophene

2-[2-[(4-bromo-3-nitrophenyl)methoxy]ethyl]thiophene (PubChem CID 113335363) has the molecular formula C13H12BrNO3S and a molecular weight of 342.21 g/mol. Its IUPAC name is 2-[2-[(4-bromo-3-nitrophenyl)methoxy]ethyl]thiophene.

Molecular Properties

Compound Name2-[2-[(4-bromo-3-nitrophenyl)methoxy]ethyl]thiophene
PubChem CID113335363
Molecular FormulaC13H12BrNO3S
Molecular Weight342.21 g/mol
Exact Mass340.97
IUPAC Name2-[2-[(4-bromo-3-nitrophenyl)methoxy]ethyl]thiophene
SMILESO=[N+]([O-])c1cc(COCCc2cccs2)ccc1Br
InChIInChI=1S/C13H12BrNO3S/c14-12-4-3-10(8-13(12)15(16)17)9-18-6-5-11-2-1-7-19-11/h1-4,7-8H,5-6,9H2
InChIKeyMJKWEPFSDITYMZ-UHFFFAOYSA-N
XLogP4.18
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2-nitro-4-(2-thiophen-2-ylethoxymethyl)aniline
CID 62189425
1-bromo-2-nitro-4-(3-phenylpropoxymethyl)benzene
CID 115558046
2-nitro-4-(thiophen-2-ylmethoxymethyl)aniline
CID 62187478
1-bromo-4-(ethoxymethyl)-2-nitrobenzene
CID 115557939
N-[(4-bromo-3-nitrophenyl)methyl]-N-methyl-1-thiophen-2-ylpropan-2-amine
CID 115557815
1-bromo-4-(heptoxymethyl)-2-nitrobenzene
CID 113335357
2-[2-[(2-fluoro-3-nitrophenyl)methoxy]ethyl]thiophene
CID 107348714
[3-nitro-4-(2-thiophen-2-ylethoxy)phenyl]methanol
CID 63773650
1-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]-2-nitrobenzene
CID 103177417
5-bromo-3-nitro-2-(2-thiophen-2-ylethoxy)pyridine
CID 54966722
2-[2-[(4-fluorophenyl)methoxy]ethyl]thiophene
CID 19099065
(2R)-1-[(4-bromo-3-nitrophenyl)methoxy]propan-2-amine
CID 166595541

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromo-3-nitrophenyl)methoxy]ethyl]thiophene?
The IUPAC name of 2-[2-[(4-bromo-3-nitrophenyl)methoxy]ethyl]thiophene (CID 113335363) is 2-[2-[(4-bromo-3-nitrophenyl)methoxy]ethyl]thiophene.
What is the SMILES notation for 2-[2-[(4-bromo-3-nitrophenyl)methoxy]ethyl]thiophene?
The canonical SMILES for 2-[2-[(4-bromo-3-nitrophenyl)methoxy]ethyl]thiophene is O=[N+]([O-])c1cc(COCCc2cccs2)ccc1Br.
What is the InChIKey of 2-[2-[(4-bromo-3-nitrophenyl)methoxy]ethyl]thiophene?
The InChIKey is MJKWEPFSDITYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3S/c14-12-4-3-10(8-13(12)15(16)17)9-18-6-5-11-2-1-7-19-11/h1-4,7-8H,5-6,9H2.
What are the key properties of 2-[2-[(4-bromo-3-nitrophenyl)methoxy]ethyl]thiophene?
2-[2-[(4-bromo-3-nitrophenyl)methoxy]ethyl]thiophene has a molecular weight of 342.21 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-bromo-3-nitrophenyl)methoxy]ethyl]thiophene is sourced from PubChem (CID 113335363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).