2-bromo-5-[1-bromo-2-(4-nitrophenyl)ethyl]furan

C12H9Br2NO3 — CID 63017990

IUPAC2-bromo-5-[1-bromo-2-(4-nitrophenyl)ethyl]furan
SMILESO=[N+]([O-])c1ccc(CC(Br)c2ccc(Br)o2)cc1
InChIInChI=1S/C12H9Br2NO3/c13-10(11-5-6-12(14)18-11)7-8-1-3-9(4-2-8)15(16)17/h1-6,10H,7H2
InChIKeyNQBSGESKLASBOG-UHFFFAOYSA-N
MW375.02 g/mol
LogP4.63
Rot. Bonds4

About 2-bromo-5-[1-bromo-2-(4-nitrophenyl)ethyl]furan

2-bromo-5-[1-bromo-2-(4-nitrophenyl)ethyl]furan (PubChem CID 63017990) has the molecular formula C12H9Br2NO3 and a molecular weight of 375.02 g/mol. Its IUPAC name is 2-bromo-5-[1-bromo-2-(4-nitrophenyl)ethyl]furan.

Molecular Properties

Compound Name2-bromo-5-[1-bromo-2-(4-nitrophenyl)ethyl]furan
PubChem CID63017990
Molecular FormulaC12H9Br2NO3
Molecular Weight375.02 g/mol
Exact Mass372.89
IUPAC Name2-bromo-5-[1-bromo-2-(4-nitrophenyl)ethyl]furan
SMILESO=[N+]([O-])c1ccc(CC(Br)c2ccc(Br)o2)cc1
InChIInChI=1S/C12H9Br2NO3/c13-10(11-5-6-12(14)18-11)7-8-1-3-9(4-2-8)15(16)17/h1-6,10H,7H2
InChIKeyNQBSGESKLASBOG-UHFFFAOYSA-N
XLogP4.63
TPSA56.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.02
LogP ≤ 54.63
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-[2-bromo-2-(4-bromophenyl)ethyl]-4-nitrobenzene
CID 63543637
1-(5-bromofuran-2-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine
CID 104652865
2,4-dibromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]benzene
CID 107958028
1-[1-bromo-2-(4-nitrophenyl)ethyl]-3,5-difluorobenzene
CID 63017820
2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-5-nitrofuran
CID 63018736
4-bromo-1-[1-bromo-2-(4-nitrophenyl)ethyl]-2-chlorobenzene
CID 63544495
1-[1-bromo-2-(4-nitrophenyl)ethyl]-2-chloro-3-fluorobenzene
CID 81461161
1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-nitrobenzene
CID 63017817
1-(2-bromo-3-methylpentyl)-4-nitrobenzene
CID 63017985
1-nitro-2-(4-nitrophenyl)ethanamine
CID 87584339
2-[1-bromo-2-(4-nitrophenyl)ethyl]-1-fluoro-4-methylbenzene
CID 63543288
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[1-bromo-2-(4-nitrophenyl)ethyl]furan?
The IUPAC name of 2-bromo-5-[1-bromo-2-(4-nitrophenyl)ethyl]furan (CID 63017990) is 2-bromo-5-[1-bromo-2-(4-nitrophenyl)ethyl]furan.
What is the SMILES notation for 2-bromo-5-[1-bromo-2-(4-nitrophenyl)ethyl]furan?
The canonical SMILES for 2-bromo-5-[1-bromo-2-(4-nitrophenyl)ethyl]furan is O=[N+]([O-])c1ccc(CC(Br)c2ccc(Br)o2)cc1.
What is the InChIKey of 2-bromo-5-[1-bromo-2-(4-nitrophenyl)ethyl]furan?
The InChIKey is NQBSGESKLASBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2NO3/c13-10(11-5-6-12(14)18-11)7-8-1-3-9(4-2-8)15(16)17/h1-6,10H,7H2.
What are the key properties of 2-bromo-5-[1-bromo-2-(4-nitrophenyl)ethyl]furan?
2-bromo-5-[1-bromo-2-(4-nitrophenyl)ethyl]furan has a molecular weight of 375.02 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[1-bromo-2-(4-nitrophenyl)ethyl]furan is sourced from PubChem (CID 63017990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).