(3-bromo-4-ethoxyphenyl)-(5-nitrofuran-2-yl)methanone

C13H10BrNO5 — CID 104656903

IUPAC(3-bromo-4-ethoxyphenyl)-(5-nitrofuran-2-yl)methanone
SMILESCCOc1ccc(C(=O)c2ccc([N+](=O)[O-])o2)cc1Br
InChIInChI=1S/C13H10BrNO5/c1-2-19-10-4-3-8(7-9(10)14)13(16)11-5-6-12(20-11)15(17)18/h3-7H,2H2,1H3
InChIKeyNLXHMGWGZIKYNM-UHFFFAOYSA-N
MW340.13 g/mol
LogP3.58
Rot. Bonds5

About (3-bromo-4-ethoxyphenyl)-(5-nitrofuran-2-yl)methanone

(3-bromo-4-ethoxyphenyl)-(5-nitrofuran-2-yl)methanone (PubChem CID 104656903) has the molecular formula C13H10BrNO5 and a molecular weight of 340.13 g/mol. Its IUPAC name is (3-bromo-4-ethoxyphenyl)-(5-nitrofuran-2-yl)methanone.

Molecular Properties

Compound Name(3-bromo-4-ethoxyphenyl)-(5-nitrofuran-2-yl)methanone
PubChem CID104656903
Molecular FormulaC13H10BrNO5
Molecular Weight340.13 g/mol
Exact Mass338.97
IUPAC Name(3-bromo-4-ethoxyphenyl)-(5-nitrofuran-2-yl)methanone
SMILESCCOc1ccc(C(=O)c2ccc([N+](=O)[O-])o2)cc1Br
InChIInChI=1S/C13H10BrNO5/c1-2-19-10-4-3-8(7-9(10)14)13(16)11-5-6-12(20-11)15(17)18/h3-7H,2H2,1H3
InChIKeyNLXHMGWGZIKYNM-UHFFFAOYSA-N
XLogP3.58
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.13
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-nitrofuran
CID 104661758
(3-bromo-4-propoxyphenyl)-(5-ethylfuran-2-yl)methanone
CID 104656982
(5-bromofuran-2-yl)-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone
CID 104657187
[3-bromo-4-(2-methoxyethoxy)phenyl]-(5-ethylfuran-2-yl)methanone
CID 104657127
(3-bromo-4-ethoxyphenyl)-(2-methylfuran-3-yl)methanone
CID 104656850
(3-bromo-4-ethoxyphenyl)-(3-fluorophenyl)methanone
CID 104656786
(3-bromo-4-ethoxyphenyl)-(3-fluoro-4-methylphenyl)methanone
CID 104656819
(3-bromo-4-ethoxyphenyl)-(3-iodophenyl)methanone
CID 113438012
1-(3-bromo-4-ethoxyphenyl)-2-methylpropan-1-one
CID 104656822
(3-bromo-4-methoxyphenyl)-(5-chlorofuran-2-yl)methanone
CID 106683749
3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid
CID 54854376
(3-bromo-4-ethoxyphenyl)-(2,5-dimethylphenyl)methanone
CID 104656758

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-ethoxyphenyl)-(5-nitrofuran-2-yl)methanone?
The IUPAC name of (3-bromo-4-ethoxyphenyl)-(5-nitrofuran-2-yl)methanone (CID 104656903) is (3-bromo-4-ethoxyphenyl)-(5-nitrofuran-2-yl)methanone.
What is the SMILES notation for (3-bromo-4-ethoxyphenyl)-(5-nitrofuran-2-yl)methanone?
The canonical SMILES for (3-bromo-4-ethoxyphenyl)-(5-nitrofuran-2-yl)methanone is CCOc1ccc(C(=O)c2ccc([N+](=O)[O-])o2)cc1Br.
What is the InChIKey of (3-bromo-4-ethoxyphenyl)-(5-nitrofuran-2-yl)methanone?
The InChIKey is NLXHMGWGZIKYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO5/c1-2-19-10-4-3-8(7-9(10)14)13(16)11-5-6-12(20-11)15(17)18/h3-7H,2H2,1H3.
What are the key properties of (3-bromo-4-ethoxyphenyl)-(5-nitrofuran-2-yl)methanone?
(3-bromo-4-ethoxyphenyl)-(5-nitrofuran-2-yl)methanone has a molecular weight of 340.13 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-ethoxyphenyl)-(5-nitrofuran-2-yl)methanone is sourced from PubChem (CID 104656903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).