N-(3-bromophenyl)-N',N'-diethyloxamide

C12H15BrN2O2 — CID 2194105

IUPACN-(3-bromophenyl)-N',N'-diethyloxamide
SMILESCCN(CC)C(=O)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C12H15BrN2O2/c1-3-15(4-2)12(17)11(16)14-10-7-5-6-9(13)8-10/h5-8H,3-4H2,1-2H3,(H,14,16)
InChIKeyOJSGKCKXQRNFLE-UHFFFAOYSA-N
MW299.17 g/mol
LogP2.26
Rot. Bonds3

About N-(3-bromophenyl)-N',N'-diethyloxamide

N-(3-bromophenyl)-N',N'-diethyloxamide (PubChem CID 2194105) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is N-(3-bromophenyl)-N',N'-diethyloxamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-N',N'-diethyloxamide
PubChem CID2194105
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC NameN-(3-bromophenyl)-N',N'-diethyloxamide
SMILESCCN(CC)C(=O)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C12H15BrN2O2/c1-3-15(4-2)12(17)11(16)14-10-7-5-6-9(13)8-10/h5-8H,3-4H2,1-2H3,(H,14,16)
InChIKeyOJSGKCKXQRNFLE-UHFFFAOYSA-N
XLogP2.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-(3-bromophenyl)-N',N'-diethyloxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-N',N'-diethyloxamide?
The IUPAC name of N-(3-bromophenyl)-N',N'-diethyloxamide (CID 2194105) is N-(3-bromophenyl)-N',N'-diethyloxamide.
What is the SMILES notation for N-(3-bromophenyl)-N',N'-diethyloxamide?
The canonical SMILES for N-(3-bromophenyl)-N',N'-diethyloxamide is CCN(CC)C(=O)C(=O)Nc1cccc(Br)c1.
What is the InChIKey of N-(3-bromophenyl)-N',N'-diethyloxamide?
The InChIKey is OJSGKCKXQRNFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c1-3-15(4-2)12(17)11(16)14-10-7-5-6-9(13)8-10/h5-8H,3-4H2,1-2H3,(H,14,16).
What are the key properties of N-(3-bromophenyl)-N',N'-diethyloxamide?
N-(3-bromophenyl)-N',N'-diethyloxamide has a molecular weight of 299.17 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-N',N'-diethyloxamide is sourced from PubChem (CID 2194105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).