2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-hex-2-ene

C13H25BrN2O2 — CID 87557706

IUPAC2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-hex-2-ene
SMILESC/C=C/CCC.CCC(Br)(CC)C(=O)NC(N)=O
InChIInChI=1S/C7H13BrN2O2.C6H12/c1-3-7(8,4-2)5(11)10-6(9)12;1-3-5-6-4-2/h3-4H2,1-2H3,(H3,9,10,11,12);3,5H,4,6H2,1-2H3/b;5-3+
InChIKeyWBSPCRACLPRNEO-GWDXERMASA-N
MW321.26 g/mol
LogP3.50
Rot. Bonds5

About 2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-hex-2-ene

2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-hex-2-ene (PubChem CID 87557706) has the molecular formula C13H25BrN2O2 and a molecular weight of 321.26 g/mol. Its IUPAC name is 2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-hex-2-ene.

Molecular Properties

Compound Name2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-hex-2-ene
PubChem CID87557706
Molecular FormulaC13H25BrN2O2
Molecular Weight321.26 g/mol
Exact Mass320.11
IUPAC Name2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-hex-2-ene
SMILESC/C=C/CCC.CCC(Br)(CC)C(=O)NC(N)=O
InChIInChI=1S/C7H13BrN2O2.C6H12/c1-3-7(8,4-2)5(11)10-6(9)12;1-3-5-6-4-2/h3-4H2,1-2H3,(H3,9,10,11,12);3,5H,4,6H2,1-2H3/b;5-3+
InChIKeyWBSPCRACLPRNEO-GWDXERMASA-N
XLogP3.50
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-hex-2-ene?
The IUPAC name of 2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-hex-2-ene (CID 87557706) is 2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-hex-2-ene.
What is the SMILES notation for 2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-hex-2-ene?
The canonical SMILES for 2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-hex-2-ene is C/C=C/CCC.CCC(Br)(CC)C(=O)NC(N)=O.
What is the InChIKey of 2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-hex-2-ene?
The InChIKey is WBSPCRACLPRNEO-GWDXERMASA-N. The full InChI is InChI=1S/C7H13BrN2O2.C6H12/c1-3-7(8,4-2)5(11)10-6(9)12;1-3-5-6-4-2/h3-4H2,1-2H3,(H3,9,10,11,12);3,5H,4,6H2,1-2H3/b;5-3+.
What are the key properties of 2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-hex-2-ene?
2-bromo-N-carbamoyl-2-ethylbutanamide;(E)-hex-2-ene has a molecular weight of 321.26 g/mol, XLogP of 3.50, 5 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;(E)-hex-2-ene is sourced from PubChem (CID 87557706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).