2-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-nitrofuran

C13H11Br2NO4 — CID 104661758

IUPAC2-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-nitrofuran
SMILESCCOc1ccc(C(Br)c2ccc([N+](=O)[O-])o2)cc1Br
InChIInChI=1S/C13H11Br2NO4/c1-2-19-10-4-3-8(7-9(10)14)13(15)11-5-6-12(20-11)16(17)18/h3-7,13H,2H2,1H3
InChIKeyBYWXHZLLBWHCCE-UHFFFAOYSA-N
MW405.04 g/mol
LogP4.83
Rot. Bonds5

About 2-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-nitrofuran

2-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-nitrofuran (PubChem CID 104661758) has the molecular formula C13H11Br2NO4 and a molecular weight of 405.04 g/mol. Its IUPAC name is 2-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-nitrofuran.

Molecular Properties

Compound Name2-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-nitrofuran
PubChem CID104661758
Molecular FormulaC13H11Br2NO4
Molecular Weight405.04 g/mol
Exact Mass402.91
IUPAC Name2-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-nitrofuran
SMILESCCOc1ccc(C(Br)c2ccc([N+](=O)[O-])o2)cc1Br
InChIInChI=1S/C13H11Br2NO4/c1-2-19-10-4-3-8(7-9(10)14)13(15)11-5-6-12(20-11)16(17)18/h3-7,13H,2H2,1H3
InChIKeyBYWXHZLLBWHCCE-UHFFFAOYSA-N
XLogP4.83
TPSA65.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.04
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-[bromo-(4-methoxy-3-methylphenyl)methyl]-5-nitrofuran
CID 61095986
1-(5-bromo-2-ethoxyphenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine
CID 43487283
2-[bromo-(4-ethylphenyl)methyl]-5-nitrofuran
CID 61098126
(3-bromo-4-ethoxyphenyl)-(5-nitrofuran-2-yl)methanone
CID 104656903
2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-nitrofuran
CID 61085084
2-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-1-ethoxybenzene
CID 104661812
2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxybenzene
CID 104661680
2-bromo-4-(1-bromoethyl)-1-ethoxybenzene
CID 104661738
2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5-nitrofuran
CID 61096882
5-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104661813
2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-5-nitrofuran
CID 115484840
2-[bromo-(2,4-dimethoxyphenyl)methyl]-5-nitrofuran
CID 61095917

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-nitrofuran?
The IUPAC name of 2-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-nitrofuran (CID 104661758) is 2-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-nitrofuran.
What is the SMILES notation for 2-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-nitrofuran?
The canonical SMILES for 2-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-nitrofuran is CCOc1ccc(C(Br)c2ccc([N+](=O)[O-])o2)cc1Br.
What is the InChIKey of 2-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-nitrofuran?
The InChIKey is BYWXHZLLBWHCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2NO4/c1-2-19-10-4-3-8(7-9(10)14)13(15)11-5-6-12(20-11)16(17)18/h3-7,13H,2H2,1H3.
What are the key properties of 2-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-nitrofuran?
2-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-nitrofuran has a molecular weight of 405.04 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-nitrofuran is sourced from PubChem (CID 104661758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).