N-[2-(3-bromophenoxy)ethyl]-5-nitrofuran-2-carboxamide

C13H11BrN2O5 — CID 60549306

IUPACN-[2-(3-bromophenoxy)ethyl]-5-nitrofuran-2-carboxamide
SMILESO=C(NCCOc1cccc(Br)c1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H11BrN2O5/c14-9-2-1-3-10(8-9)20-7-6-15-13(17)11-4-5-12(21-11)16(18)19/h1-5,8H,6-7H2,(H,15,17)
InChIKeyYKZJMUFQLWFWHB-UHFFFAOYSA-N
MW355.14 g/mol
LogP2.76
Rot. Bonds6

About N-[2-(3-bromophenoxy)ethyl]-5-nitrofuran-2-carboxamide

N-[2-(3-bromophenoxy)ethyl]-5-nitrofuran-2-carboxamide (PubChem CID 60549306) has the molecular formula C13H11BrN2O5 and a molecular weight of 355.14 g/mol. Its IUPAC name is N-[2-(3-bromophenoxy)ethyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-bromophenoxy)ethyl]-5-nitrofuran-2-carboxamide
PubChem CID60549306
Molecular FormulaC13H11BrN2O5
Molecular Weight355.14 g/mol
Exact Mass353.99
IUPAC NameN-[2-(3-bromophenoxy)ethyl]-5-nitrofuran-2-carboxamide
SMILESO=C(NCCOc1cccc(Br)c1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H11BrN2O5/c14-9-2-1-3-10(8-9)20-7-6-15-13(17)11-4-5-12(21-11)16(18)19/h1-5,8H,6-7H2,(H,15,17)
InChIKeyYKZJMUFQLWFWHB-UHFFFAOYSA-N
XLogP2.76
TPSA94.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.14
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze N-[2-(3-bromophenoxy)ethyl]-5-nitrofuran-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-nitrobenzamide
CID 52712998
N-(2-chloroethyl)-5-nitrofuran-2-carboxamide
CID 114294133
5-nitro-N-(2-sulfamoylethyl)furan-2-carboxamide
CID 61129714
2-bromo-N-[2-(3-bromophenoxy)ethyl]benzamide
CID 113099636
N-(5-bromopentyl)-5-nitrofuran-2-carboxamide
CID 107321741
N-(3-aminopropyl)-5-nitrofuran-2-carboxamide
CID 24697621
N-[3-(cyclopropylmethoxy)propyl]-5-nitrofuran-2-carboxamide
CID 47117300
N-[(2-bromophenyl)methyl]-5-nitrofuran-2-carboxamide
CID 17146681
3-(3-bromophenoxy)propylcarbamic acid
CID 69086482
N-[2-(3-bromophenoxy)ethyl]-2-(4-ethoxyphenyl)acetamide
CID 55920744
5-chloro-N-[2-(3-methylphenoxy)ethyl]furan-2-carboxamide
CID 32754386
N-(6-hydroxyhexyl)-5-nitrofuran-2-carboxamide
CID 103919565

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenoxy)ethyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[2-(3-bromophenoxy)ethyl]-5-nitrofuran-2-carboxamide (CID 60549306) is N-[2-(3-bromophenoxy)ethyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[2-(3-bromophenoxy)ethyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[2-(3-bromophenoxy)ethyl]-5-nitrofuran-2-carboxamide is O=C(NCCOc1cccc(Br)c1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-[2-(3-bromophenoxy)ethyl]-5-nitrofuran-2-carboxamide?
The InChIKey is YKZJMUFQLWFWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O5/c14-9-2-1-3-10(8-9)20-7-6-15-13(17)11-4-5-12(21-11)16(18)19/h1-5,8H,6-7H2,(H,15,17).
What are the key properties of N-[2-(3-bromophenoxy)ethyl]-5-nitrofuran-2-carboxamide?
N-[2-(3-bromophenoxy)ethyl]-5-nitrofuran-2-carboxamide has a molecular weight of 355.14 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenoxy)ethyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 60549306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).