2-(4-nitrophenoxy)ethyl 5-bromofuran-2-carboxylate

C13H10BrNO6 — CID 612517

IUPAC2-(4-nitrophenoxy)ethyl 5-bromofuran-2-carboxylate
SMILESO=C(OCCOc1ccc([N+](=O)[O-])cc1)c1ccc(Br)o1
InChIInChI=1S/C13H10BrNO6/c14-12-6-5-11(21-12)13(16)20-8-7-19-10-3-1-9(2-4-10)15(17)18/h1-6H,7-8H2
InChIKeyXMBGRADILWYXMZ-UHFFFAOYSA-N
MW356.13 g/mol
LogP3.19
Rot. Bonds6

About 2-(4-nitrophenoxy)ethyl 5-bromofuran-2-carboxylate

2-(4-nitrophenoxy)ethyl 5-bromofuran-2-carboxylate (PubChem CID 612517) has the molecular formula C13H10BrNO6 and a molecular weight of 356.13 g/mol. Its IUPAC name is 2-(4-nitrophenoxy)ethyl 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name2-(4-nitrophenoxy)ethyl 5-bromofuran-2-carboxylate
PubChem CID612517
Molecular FormulaC13H10BrNO6
Molecular Weight356.13 g/mol
Exact Mass354.97
IUPAC Name2-(4-nitrophenoxy)ethyl 5-bromofuran-2-carboxylate
SMILESO=C(OCCOc1ccc([N+](=O)[O-])cc1)c1ccc(Br)o1
InChIInChI=1S/C13H10BrNO6/c14-12-6-5-11(21-12)13(16)20-8-7-19-10-3-1-9(2-4-10)15(17)18/h1-6H,7-8H2
InChIKeyXMBGRADILWYXMZ-UHFFFAOYSA-N
XLogP3.19
TPSA91.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.13
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethanamine
CID 142384195
6-(5-bromofuran-2-carbonyl)oxyhexyl 5-bromofuran-2-carboxylate
CID 4926795
1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 13072768
2-(4-methylphenoxy)ethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate
CID 7883797
(4-nitrophenyl)methyl 5-(phenoxymethyl)furan-2-carboxylate
CID 7893053
3-(4-nitrophenoxy)propanoate
CID 6993075
2-(4-nitrophenoxy)ethyl 2-(4-methylphenoxy)acetate
CID 2414866
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 8014038
2-(4-bromophenoxy)ethyl 3-(4-nitrophenyl)prop-2-enoate
CID 5027700
[2-oxo-2-(2-phenoxyethylamino)ethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 8569281
2-[4-(4-nitrophenyl)phenoxy]ethyl prop-2-enoate
CID 139922179
(4-nitrophenyl)methyl 4-[(4-bromophenoxy)methyl]benzoate
CID 126184969

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenoxy)ethyl 5-bromofuran-2-carboxylate?
The IUPAC name of 2-(4-nitrophenoxy)ethyl 5-bromofuran-2-carboxylate (CID 612517) is 2-(4-nitrophenoxy)ethyl 5-bromofuran-2-carboxylate.
What is the SMILES notation for 2-(4-nitrophenoxy)ethyl 5-bromofuran-2-carboxylate?
The canonical SMILES for 2-(4-nitrophenoxy)ethyl 5-bromofuran-2-carboxylate is O=C(OCCOc1ccc([N+](=O)[O-])cc1)c1ccc(Br)o1.
What is the InChIKey of 2-(4-nitrophenoxy)ethyl 5-bromofuran-2-carboxylate?
The InChIKey is XMBGRADILWYXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO6/c14-12-6-5-11(21-12)13(16)20-8-7-19-10-3-1-9(2-4-10)15(17)18/h1-6H,7-8H2.
What are the key properties of 2-(4-nitrophenoxy)ethyl 5-bromofuran-2-carboxylate?
2-(4-nitrophenoxy)ethyl 5-bromofuran-2-carboxylate has a molecular weight of 356.13 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenoxy)ethyl 5-bromofuran-2-carboxylate is sourced from PubChem (CID 612517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).