2-[bromo-(4-ethylphenyl)methyl]-5-nitrofuran

C13H12BrNO3 — CID 61098126

IUPAC2-[bromo-(4-ethylphenyl)methyl]-5-nitrofuran
SMILESCCc1ccc(C(Br)c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C13H12BrNO3/c1-2-9-3-5-10(6-4-9)13(14)11-7-8-12(18-11)15(16)17/h3-8,13H,2H2,1H3
InChIKeySXKICXTXHIYMSV-UHFFFAOYSA-N
MW310.15 g/mol
LogP4.23
Rot. Bonds4

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

2-[bromo-(4-ethylphenyl)methyl]-5-nitrofuran (PubChem CID 61098126) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is 2-[bromo-(4-ethylphenyl)methyl]-5-nitrofuran.

Molecular Properties

Compound Name2-[bromo-(4-ethylphenyl)methyl]-5-nitrofuran
PubChem CID61098126
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name2-[bromo-(4-ethylphenyl)methyl]-5-nitrofuran
SMILESCCc1ccc(C(Br)c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C13H12BrNO3/c1-2-9-3-5-10(6-4-9)13(14)11-7-8-12(18-11)15(16)17/h3-8,13H,2H2,1H3
InChIKeySXKICXTXHIYMSV-UHFFFAOYSA-N
XLogP4.23
TPSA56.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 54.23
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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Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-ethylphenyl)methyl]-5-nitrofuran?
The IUPAC name of 2-[bromo-(4-ethylphenyl)methyl]-5-nitrofuran (CID 61098126) is 2-[bromo-(4-ethylphenyl)methyl]-5-nitrofuran.
What is the SMILES notation for 2-[bromo-(4-ethylphenyl)methyl]-5-nitrofuran?
The canonical SMILES for 2-[bromo-(4-ethylphenyl)methyl]-5-nitrofuran is CCc1ccc(C(Br)c2ccc([N+](=O)[O-])o2)cc1.
What is the InChIKey of 2-[bromo-(4-ethylphenyl)methyl]-5-nitrofuran?
The InChIKey is SXKICXTXHIYMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c1-2-9-3-5-10(6-4-9)13(14)11-7-8-12(18-11)15(16)17/h3-8,13H,2H2,1H3.
What are the key properties of 2-[bromo-(4-ethylphenyl)methyl]-5-nitrofuran?
2-[bromo-(4-ethylphenyl)methyl]-5-nitrofuran has a molecular weight of 310.15 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-ethylphenyl)methyl]-5-nitrofuran is sourced from PubChem (CID 61098126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).