bicyclo[2.2.1]heptane;2-bromo-N-carbamoyl-2-ethylbutanamide

C14H25BrN2O2 — CID 67292805

IUPACbicyclo[2.2.1]heptane;2-bromo-N-carbamoyl-2-ethylbutanamide
SMILESC1CC2CCC1C2.CCC(Br)(CC)C(=O)NC(N)=O
InChIInChI=1S/C7H13BrN2O2.C7H12/c1-3-7(8,4-2)5(11)10-6(9)12;1-2-7-4-3-6(1)5-7/h3-4H2,1-2H3,(H3,9,10,11,12);6-7H,1-5H2
InChIKeyREKJEVNTIYBUIE-UHFFFAOYSA-N
MW333.27 g/mol
LogP3.33
Rot. Bonds3

About bicyclo[2.2.1]heptane;2-bromo-N-carbamoyl-2-ethylbutanamide

bicyclo[2.2.1]heptane;2-bromo-N-carbamoyl-2-ethylbutanamide (PubChem CID 67292805) has the molecular formula C14H25BrN2O2 and a molecular weight of 333.27 g/mol. Its IUPAC name is bicyclo[2.2.1]heptane;2-bromo-N-carbamoyl-2-ethylbutanamide.

Molecular Properties

Compound Namebicyclo[2.2.1]heptane;2-bromo-N-carbamoyl-2-ethylbutanamide
PubChem CID67292805
Molecular FormulaC14H25BrN2O2
Molecular Weight333.27 g/mol
Exact Mass332.11
IUPAC Namebicyclo[2.2.1]heptane;2-bromo-N-carbamoyl-2-ethylbutanamide
SMILESC1CC2CCC1C2.CCC(Br)(CC)C(=O)NC(N)=O
InChIInChI=1S/C7H13BrN2O2.C7H12/c1-3-7(8,4-2)5(11)10-6(9)12;1-2-7-4-3-6(1)5-7/h3-4H2,1-2H3,(H3,9,10,11,12);6-7H,1-5H2
InChIKeyREKJEVNTIYBUIE-UHFFFAOYSA-N
XLogP3.33
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]heptane;2-bromo-N-carbamoyl-2-ethylbutanamide?
The IUPAC name of bicyclo[2.2.1]heptane;2-bromo-N-carbamoyl-2-ethylbutanamide (CID 67292805) is bicyclo[2.2.1]heptane;2-bromo-N-carbamoyl-2-ethylbutanamide.
What is the SMILES notation for bicyclo[2.2.1]heptane;2-bromo-N-carbamoyl-2-ethylbutanamide?
The canonical SMILES for bicyclo[2.2.1]heptane;2-bromo-N-carbamoyl-2-ethylbutanamide is C1CC2CCC1C2.CCC(Br)(CC)C(=O)NC(N)=O.
What is the InChIKey of bicyclo[2.2.1]heptane;2-bromo-N-carbamoyl-2-ethylbutanamide?
The InChIKey is REKJEVNTIYBUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrN2O2.C7H12/c1-3-7(8,4-2)5(11)10-6(9)12;1-2-7-4-3-6(1)5-7/h3-4H2,1-2H3,(H3,9,10,11,12);6-7H,1-5H2.
What are the key properties of bicyclo[2.2.1]heptane;2-bromo-N-carbamoyl-2-ethylbutanamide?
bicyclo[2.2.1]heptane;2-bromo-N-carbamoyl-2-ethylbutanamide has a molecular weight of 333.27 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]heptane;2-bromo-N-carbamoyl-2-ethylbutanamide is sourced from PubChem (CID 67292805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).