2-bromo-N-carbamoyl-2-ethylbutanamide;pent-1-ene

C12H23BrN2O2 — CID 87352623

IUPAC2-bromo-N-carbamoyl-2-ethylbutanamide;pent-1-ene
SMILESC=CCCC.CCC(Br)(CC)C(=O)NC(N)=O
InChIInChI=1S/C7H13BrN2O2.C5H10/c1-3-7(8,4-2)5(11)10-6(9)12;1-3-5-4-2/h3-4H2,1-2H3,(H3,9,10,11,12);3H,1,4-5H2,2H3
InChIKeyCTJNFFDQMTWGKK-UHFFFAOYSA-N
MW307.23 g/mol
LogP3.11
Rot. Bonds5

About 2-bromo-N-carbamoyl-2-ethylbutanamide;pent-1-ene

2-bromo-N-carbamoyl-2-ethylbutanamide;pent-1-ene (PubChem CID 87352623) has the molecular formula C12H23BrN2O2 and a molecular weight of 307.23 g/mol. Its IUPAC name is 2-bromo-N-carbamoyl-2-ethylbutanamide;pent-1-ene.

Molecular Properties

Compound Name2-bromo-N-carbamoyl-2-ethylbutanamide;pent-1-ene
PubChem CID87352623
Molecular FormulaC12H23BrN2O2
Molecular Weight307.23 g/mol
Exact Mass306.09
IUPAC Name2-bromo-N-carbamoyl-2-ethylbutanamide;pent-1-ene
SMILESC=CCCC.CCC(Br)(CC)C(=O)NC(N)=O
InChIInChI=1S/C7H13BrN2O2.C5H10/c1-3-7(8,4-2)5(11)10-6(9)12;1-3-5-4-2/h3-4H2,1-2H3,(H3,9,10,11,12);3H,1,4-5H2,2H3
InChIKeyCTJNFFDQMTWGKK-UHFFFAOYSA-N
XLogP3.11
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 53.11
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;pent-1-ene?
The IUPAC name of 2-bromo-N-carbamoyl-2-ethylbutanamide;pent-1-ene (CID 87352623) is 2-bromo-N-carbamoyl-2-ethylbutanamide;pent-1-ene.
What is the SMILES notation for 2-bromo-N-carbamoyl-2-ethylbutanamide;pent-1-ene?
The canonical SMILES for 2-bromo-N-carbamoyl-2-ethylbutanamide;pent-1-ene is C=CCCC.CCC(Br)(CC)C(=O)NC(N)=O.
What is the InChIKey of 2-bromo-N-carbamoyl-2-ethylbutanamide;pent-1-ene?
The InChIKey is CTJNFFDQMTWGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrN2O2.C5H10/c1-3-7(8,4-2)5(11)10-6(9)12;1-3-5-4-2/h3-4H2,1-2H3,(H3,9,10,11,12);3H,1,4-5H2,2H3.
What are the key properties of 2-bromo-N-carbamoyl-2-ethylbutanamide;pent-1-ene?
2-bromo-N-carbamoyl-2-ethylbutanamide;pent-1-ene has a molecular weight of 307.23 g/mol, XLogP of 3.11, 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;pent-1-ene is sourced from PubChem (CID 87352623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).