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

C10H19BrN2O2 — CID 87925389

IUPAC2-bromo-N-carbamoyl-2-ethylbutanamide;prop-1-ene
SMILESC=CC.CCC(Br)(CC)C(=O)NC(N)=O
InChIInChI=1S/C7H13BrN2O2.C3H6/c1-3-7(8,4-2)5(11)10-6(9)12;1-3-2/h3-4H2,1-2H3,(H3,9,10,11,12);3H,1H2,2H3
InChIKeyWGMACMLSLXKXCW-UHFFFAOYSA-N
MW279.18 g/mol
LogP2.33
Rot. Bonds3

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

2-bromo-N-carbamoyl-2-ethylbutanamide;prop-1-ene (PubChem CID 87925389) has the molecular formula C10H19BrN2O2 and a molecular weight of 279.18 g/mol. Its IUPAC name is 2-bromo-N-carbamoyl-2-ethylbutanamide;prop-1-ene.

Molecular Properties

Compound Name2-bromo-N-carbamoyl-2-ethylbutanamide;prop-1-ene
PubChem CID87925389
Molecular FormulaC10H19BrN2O2
Molecular Weight279.18 g/mol
Exact Mass278.06
IUPAC Name2-bromo-N-carbamoyl-2-ethylbutanamide;prop-1-ene
SMILESC=CC.CCC(Br)(CC)C(=O)NC(N)=O
InChIInChI=1S/C7H13BrN2O2.C3H6/c1-3-7(8,4-2)5(11)10-6(9)12;1-3-2/h3-4H2,1-2H3,(H3,9,10,11,12);3H,1H2,2H3
InChIKeyWGMACMLSLXKXCW-UHFFFAOYSA-N
XLogP2.33
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 52.33
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;prop-1-ene?
The IUPAC name of 2-bromo-N-carbamoyl-2-ethylbutanamide;prop-1-ene (CID 87925389) is 2-bromo-N-carbamoyl-2-ethylbutanamide;prop-1-ene.
What is the SMILES notation for 2-bromo-N-carbamoyl-2-ethylbutanamide;prop-1-ene?
The canonical SMILES for 2-bromo-N-carbamoyl-2-ethylbutanamide;prop-1-ene is C=CC.CCC(Br)(CC)C(=O)NC(N)=O.
What is the InChIKey of 2-bromo-N-carbamoyl-2-ethylbutanamide;prop-1-ene?
The InChIKey is WGMACMLSLXKXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrN2O2.C3H6/c1-3-7(8,4-2)5(11)10-6(9)12;1-3-2/h3-4H2,1-2H3,(H3,9,10,11,12);3H,1H2,2H3.
What are the key properties of 2-bromo-N-carbamoyl-2-ethylbutanamide;prop-1-ene?
2-bromo-N-carbamoyl-2-ethylbutanamide;prop-1-ene has a molecular weight of 279.18 g/mol, XLogP of 2.33, 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;prop-1-ene is sourced from PubChem (CID 87925389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).