2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-nitrofuran

C12H9Br2NO4 — CID 61085084

IUPAC2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-nitrofuran
SMILESCOc1ccc(Br)cc1C(Br)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H9Br2NO4/c1-18-9-3-2-7(13)6-8(9)12(14)10-4-5-11(19-10)15(16)17/h2-6,12H,1H3
InChIKeyOYCQRYCNQDBYJD-UHFFFAOYSA-N
MW391.02 g/mol
LogP4.44
Rot. Bonds4

About 2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-nitrofuran

2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-nitrofuran (PubChem CID 61085084) has the molecular formula C12H9Br2NO4 and a molecular weight of 391.02 g/mol. Its IUPAC name is 2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-nitrofuran.

Molecular Properties

Compound Name2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-nitrofuran
PubChem CID61085084
Molecular FormulaC12H9Br2NO4
Molecular Weight391.02 g/mol
Exact Mass388.89
IUPAC Name2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-nitrofuran
SMILESCOc1ccc(Br)cc1C(Br)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H9Br2NO4/c1-18-9-3-2-7(13)6-8(9)12(14)10-4-5-11(19-10)15(16)17/h2-6,12H,1H3
InChIKeyOYCQRYCNQDBYJD-UHFFFAOYSA-N
XLogP4.44
TPSA65.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.02
LogP ≤ 54.44
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-(2,4-dimethoxyphenyl)methyl]-5-nitrofuran
CID 61095917
2-[bromo-(4-methoxy-3-methylphenyl)methyl]-5-nitrofuran
CID 61095986
2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-5-nitrofuran
CID 61098807
1-(5-bromo-2-ethoxyphenyl)-N-methyl-1-(5-nitrofuran-2-yl)methanamine
CID 43487283
2-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-5-nitrofuran
CID 115484840
2-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-nitrofuran
CID 104661758
(5-chloro-2-methoxyphenyl)-(5-nitrofuran-2-yl)methanol
CID 104546223
2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]-5-nitrofuran
CID 61098950
(2,4-dimethoxyphenyl)-(5-nitrofuran-2-yl)methanol
CID 61087514
bromo-(5-bromo-2-methoxyphenyl)methanamine
CID 116947587
2-(3,4-dimethoxyphenyl)-1-(5-nitrofuran-2-yl)ethanamine
CID 61080311
2-(1-methoxyethyl)-5-nitrofuran
CID 145237926

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-nitrofuran?
The IUPAC name of 2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-nitrofuran (CID 61085084) is 2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-nitrofuran.
What is the SMILES notation for 2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-nitrofuran?
The canonical SMILES for 2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-nitrofuran is COc1ccc(Br)cc1C(Br)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-nitrofuran?
The InChIKey is OYCQRYCNQDBYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2NO4/c1-18-9-3-2-7(13)6-8(9)12(14)10-4-5-11(19-10)15(16)17/h2-6,12H,1H3.
What are the key properties of 2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-nitrofuran?
2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-nitrofuran has a molecular weight of 391.02 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-nitrofuran is sourced from PubChem (CID 61085084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).