2-[bromo-(2,4-dimethoxyphenyl)methyl]-5-nitrofuran

C13H12BrNO5 — CID 61095917

IUPAC2-[bromo-(2,4-dimethoxyphenyl)methyl]-5-nitrofuran
SMILESCOc1ccc(C(Br)c2ccc([N+](=O)[O-])o2)c(OC)c1
InChIInChI=1S/C13H12BrNO5/c1-18-8-3-4-9(11(7-8)19-2)13(14)10-5-6-12(20-10)15(16)17/h3-7,13H,1-2H3
InChIKeyRAZXOFHGYIHKPH-UHFFFAOYSA-N
MW342.15 g/mol
LogP3.69
Rot. Bonds5

About 2-[bromo-(2,4-dimethoxyphenyl)methyl]-5-nitrofuran

2-[bromo-(2,4-dimethoxyphenyl)methyl]-5-nitrofuran (PubChem CID 61095917) has the molecular formula C13H12BrNO5 and a molecular weight of 342.15 g/mol. Its IUPAC name is 2-[bromo-(2,4-dimethoxyphenyl)methyl]-5-nitrofuran.

Molecular Properties

Compound Name2-[bromo-(2,4-dimethoxyphenyl)methyl]-5-nitrofuran
PubChem CID61095917
Molecular FormulaC13H12BrNO5
Molecular Weight342.15 g/mol
Exact Mass340.99
IUPAC Name2-[bromo-(2,4-dimethoxyphenyl)methyl]-5-nitrofuran
SMILESCOc1ccc(C(Br)c2ccc([N+](=O)[O-])o2)c(OC)c1
InChIInChI=1S/C13H12BrNO5/c1-18-8-3-4-9(11(7-8)19-2)13(14)10-5-6-12(20-10)15(16)17/h3-7,13H,1-2H3
InChIKeyRAZXOFHGYIHKPH-UHFFFAOYSA-N
XLogP3.69
TPSA74.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.15
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-chloro-4-methoxyphenyl)methyl]-5-nitrofuran
CID 61098807
(2,4-dimethoxyphenyl)-(5-nitrofuran-2-yl)methanol
CID 61087514
2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-nitrofuran
CID 61085084
2-[bromo-(4-methoxy-3-methylphenyl)methyl]-5-nitrofuran
CID 61095986
2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-5-nitrofuran
CID 61084065
2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-5-nitrofuran
CID 115484840
2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]-5-nitrofuran
CID 61098950
N-(2,4-dimethoxyphenyl)-5-nitrofuran-2-carboxamide
CID 743335
2-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-nitrofuran
CID 104661758
2-bromo-5-[bromo-(2-bromo-4-methoxyphenyl)methyl]furan
CID 63443265
1-[bromo-(2,4-dimethoxyphenyl)methyl]-3,5-dimethylbenzene
CID 63441977
2,4-dimethoxy-1-(1-nitroprop-2-enyl)benzene
CID 87647000

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2,4-dimethoxyphenyl)methyl]-5-nitrofuran?
The IUPAC name of 2-[bromo-(2,4-dimethoxyphenyl)methyl]-5-nitrofuran (CID 61095917) is 2-[bromo-(2,4-dimethoxyphenyl)methyl]-5-nitrofuran.
What is the SMILES notation for 2-[bromo-(2,4-dimethoxyphenyl)methyl]-5-nitrofuran?
The canonical SMILES for 2-[bromo-(2,4-dimethoxyphenyl)methyl]-5-nitrofuran is COc1ccc(C(Br)c2ccc([N+](=O)[O-])o2)c(OC)c1.
What is the InChIKey of 2-[bromo-(2,4-dimethoxyphenyl)methyl]-5-nitrofuran?
The InChIKey is RAZXOFHGYIHKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO5/c1-18-8-3-4-9(11(7-8)19-2)13(14)10-5-6-12(20-10)15(16)17/h3-7,13H,1-2H3.
What are the key properties of 2-[bromo-(2,4-dimethoxyphenyl)methyl]-5-nitrofuran?
2-[bromo-(2,4-dimethoxyphenyl)methyl]-5-nitrofuran has a molecular weight of 342.15 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2,4-dimethoxyphenyl)methyl]-5-nitrofuran is sourced from PubChem (CID 61095917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).