3-[1-bromo-2-(2-nitrophenyl)ethyl]-4-methylthiophene

C13H12BrNO2S — CID 79807630

IUPAC3-[1-bromo-2-(2-nitrophenyl)ethyl]-4-methylthiophene
SMILESCc1cscc1C(Br)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H12BrNO2S/c1-9-7-18-8-11(9)12(14)6-10-4-2-3-5-13(10)15(16)17/h2-5,7-8,12H,6H2,1H3
InChIKeyFWQSNMRSHSTBIX-UHFFFAOYSA-N
MW326.22 g/mol
LogP4.64
Rot. Bonds4

About 3-[1-bromo-2-(2-nitrophenyl)ethyl]-4-methylthiophene

3-[1-bromo-2-(2-nitrophenyl)ethyl]-4-methylthiophene (PubChem CID 79807630) has the molecular formula C13H12BrNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is 3-[1-bromo-2-(2-nitrophenyl)ethyl]-4-methylthiophene.

Molecular Properties

Compound Name3-[1-bromo-2-(2-nitrophenyl)ethyl]-4-methylthiophene
PubChem CID79807630
Molecular FormulaC13H12BrNO2S
Molecular Weight326.22 g/mol
Exact Mass324.98
IUPAC Name3-[1-bromo-2-(2-nitrophenyl)ethyl]-4-methylthiophene
SMILESCc1cscc1C(Br)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H12BrNO2S/c1-9-7-18-8-11(9)12(14)6-10-4-2-3-5-13(10)15(16)17/h2-5,7-8,12H,6H2,1H3
InChIKeyFWQSNMRSHSTBIX-UHFFFAOYSA-N
XLogP4.64
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

1-[1-bromo-2-(2-nitrophenyl)ethyl]-3-chloro-2-methylbenzene
CID 107099933
2-[1-bromo-2-(2-nitrophenyl)ethyl]-1-fluoro-4-methylbenzene
CID 63542399
1-(2,2-dibromoethyl)-2-nitrobenzene
CID 3803942
2-bromo-4-[1-bromo-2-(2-nitrophenyl)ethyl]-1-methylbenzene
CID 81488609
1-[2-bromo-2-(3-methylphenyl)ethyl]-2-nitrobenzene
CID 63543788
1-(2-bromo-3-methylphenyl)-2-(2-nitrophenyl)ethanol
CID 107983827
1-(2,2-difluoroethyl)-2-nitrobenzene
CID 142566464
4-[1-bromo-2-(2-nitrophenyl)ethyl]-1,2-difluorobenzene
CID 63018155
1-[2-bromo-2-(3-chlorophenyl)ethyl]-2-nitrobenzene
CID 63542749
1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 10330783
1-(2-bromo-3-methylsulfonylbutyl)-2-nitrobenzene
CID 104522159
1,2-bis(2-nitrophenyl)ethanamine
CID 145318541

Frequently Asked Questions

What is the IUPAC name of 3-[1-bromo-2-(2-nitrophenyl)ethyl]-4-methylthiophene?
The IUPAC name of 3-[1-bromo-2-(2-nitrophenyl)ethyl]-4-methylthiophene (CID 79807630) is 3-[1-bromo-2-(2-nitrophenyl)ethyl]-4-methylthiophene.
What is the SMILES notation for 3-[1-bromo-2-(2-nitrophenyl)ethyl]-4-methylthiophene?
The canonical SMILES for 3-[1-bromo-2-(2-nitrophenyl)ethyl]-4-methylthiophene is Cc1cscc1C(Br)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-[1-bromo-2-(2-nitrophenyl)ethyl]-4-methylthiophene?
The InChIKey is FWQSNMRSHSTBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S/c1-9-7-18-8-11(9)12(14)6-10-4-2-3-5-13(10)15(16)17/h2-5,7-8,12H,6H2,1H3.
What are the key properties of 3-[1-bromo-2-(2-nitrophenyl)ethyl]-4-methylthiophene?
3-[1-bromo-2-(2-nitrophenyl)ethyl]-4-methylthiophene has a molecular weight of 326.22 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-bromo-2-(2-nitrophenyl)ethyl]-4-methylthiophene is sourced from PubChem (CID 79807630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).