2-bromo-N-carbamoyl-2-ethylbutanamide;cyclohexane

C13H25BrN2O2 — CID 66994203

IUPAC2-bromo-N-carbamoyl-2-ethylbutanamide;cyclohexane
SMILESC1CCCCC1.CCC(Br)(CC)C(=O)NC(N)=O
InChIInChI=1S/C7H13BrN2O2.C6H12/c1-3-7(8,4-2)5(11)10-6(9)12;1-2-4-6-5-3-1/h3-4H2,1-2H3,(H3,9,10,11,12);1-6H2
InChIKeyZPFWTGCKQPPMAR-UHFFFAOYSA-N
MW321.26 g/mol
LogP3.48
Rot. Bonds3

About 2-bromo-N-carbamoyl-2-ethylbutanamide;cyclohexane

2-bromo-N-carbamoyl-2-ethylbutanamide;cyclohexane (PubChem CID 66994203) has the molecular formula C13H25BrN2O2 and a molecular weight of 321.26 g/mol. Its IUPAC name is 2-bromo-N-carbamoyl-2-ethylbutanamide;cyclohexane.

Molecular Properties

Compound Name2-bromo-N-carbamoyl-2-ethylbutanamide;cyclohexane
PubChem CID66994203
Molecular FormulaC13H25BrN2O2
Molecular Weight321.26 g/mol
Exact Mass320.11
IUPAC Name2-bromo-N-carbamoyl-2-ethylbutanamide;cyclohexane
SMILESC1CCCCC1.CCC(Br)(CC)C(=O)NC(N)=O
InChIInChI=1S/C7H13BrN2O2.C6H12/c1-3-7(8,4-2)5(11)10-6(9)12;1-2-4-6-5-3-1/h3-4H2,1-2H3,(H3,9,10,11,12);1-6H2
InChIKeyZPFWTGCKQPPMAR-UHFFFAOYSA-N
XLogP3.48
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-N-carbamoyl-2-ethylbutanamide;cyclohexane 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 2-bromo-N-carbamoyl-2-ethylbutanamide;cyclohexane?
The IUPAC name of 2-bromo-N-carbamoyl-2-ethylbutanamide;cyclohexane (CID 66994203) is 2-bromo-N-carbamoyl-2-ethylbutanamide;cyclohexane.
What is the SMILES notation for 2-bromo-N-carbamoyl-2-ethylbutanamide;cyclohexane?
The canonical SMILES for 2-bromo-N-carbamoyl-2-ethylbutanamide;cyclohexane is C1CCCCC1.CCC(Br)(CC)C(=O)NC(N)=O.
What is the InChIKey of 2-bromo-N-carbamoyl-2-ethylbutanamide;cyclohexane?
The InChIKey is ZPFWTGCKQPPMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrN2O2.C6H12/c1-3-7(8,4-2)5(11)10-6(9)12;1-2-4-6-5-3-1/h3-4H2,1-2H3,(H3,9,10,11,12);1-6H2.
What are the key properties of 2-bromo-N-carbamoyl-2-ethylbutanamide;cyclohexane?
2-bromo-N-carbamoyl-2-ethylbutanamide;cyclohexane has a molecular weight of 321.26 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-carbamoyl-2-ethylbutanamide;cyclohexane is sourced from PubChem (CID 66994203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).