2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5-nitrofuran

C14H14BrNO4 — CID 61096882

IUPAC2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5-nitrofuran
SMILESCOCCc1ccc(C(Br)c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C14H14BrNO4/c1-19-9-8-10-2-4-11(5-3-10)14(15)12-6-7-13(20-12)16(17)18/h2-7,14H,8-9H2,1H3
InChIKeyDAIBGLNWNUQKPL-UHFFFAOYSA-N
MW340.17 g/mol
LogP3.86
Rot. Bonds6

About 2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5-nitrofuran

2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5-nitrofuran (PubChem CID 61096882) has the molecular formula C14H14BrNO4 and a molecular weight of 340.17 g/mol. Its IUPAC name is 2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5-nitrofuran.

Molecular Properties

Compound Name2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5-nitrofuran
PubChem CID61096882
Molecular FormulaC14H14BrNO4
Molecular Weight340.17 g/mol
Exact Mass339.01
IUPAC Name2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5-nitrofuran
SMILESCOCCc1ccc(C(Br)c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C14H14BrNO4/c1-19-9-8-10-2-4-11(5-3-10)14(15)12-6-7-13(20-12)16(17)18/h2-7,14H,8-9H2,1H3
InChIKeyDAIBGLNWNUQKPL-UHFFFAOYSA-N
XLogP3.86
TPSA65.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 53.86
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-ethylphenyl)methyl]-5-nitrofuran
CID 61098126
2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5-chlorofuran
CID 106689058
2-[bromo-(4-methoxy-3-methylphenyl)methyl]-5-nitrofuran
CID 61095986
2-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-nitrofuran
CID 104661758
2-[chloro-(4-ethylphenyl)methyl]-5-nitrofuran
CID 61086008
5-[bromo-(5-nitrofuran-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
CID 61097187
N-(1-bromo-3-methoxypropan-2-yl)-5-nitrofuran-2-carboxamide
CID 106184442
2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-nitrofuran
CID 61085084
2-(1-methoxyethyl)-5-nitrofuran
CID 145237926
2-[bromo-(2,4-dimethoxyphenyl)methyl]-5-nitrofuran
CID 61095917
2-[bromo-(2-chloro-4-methoxyphenyl)methyl]-5-nitrofuran
CID 61098807
N-(2-bromoethyl)-N-(2-methoxyethyl)-5-nitrofuran-2-carboxamide
CID 113468312

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5-nitrofuran?
The IUPAC name of 2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5-nitrofuran (CID 61096882) is 2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5-nitrofuran.
What is the SMILES notation for 2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5-nitrofuran?
The canonical SMILES for 2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5-nitrofuran is COCCc1ccc(C(Br)c2ccc([N+](=O)[O-])o2)cc1.
What is the InChIKey of 2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5-nitrofuran?
The InChIKey is DAIBGLNWNUQKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO4/c1-19-9-8-10-2-4-11(5-3-10)14(15)12-6-7-13(20-12)16(17)18/h2-7,14H,8-9H2,1H3.
What are the key properties of 2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5-nitrofuran?
2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5-nitrofuran has a molecular weight of 340.17 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5-nitrofuran is sourced from PubChem (CID 61096882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).