2-bromo-3-oxo-N-prop-2-enylbutanamide

C7H10BrNO2 — CID 14318990

IUPAC2-bromo-3-oxo-N-prop-2-enylbutanamide
SMILESC=CCNC(=O)C(Br)C(C)=O
InChIInChI=1S/C7H10BrNO2/c1-3-4-9-7(11)6(8)5(2)10/h3,6H,1,4H2,2H3,(H,9,11)
InChIKeyBLBJKMWEOAVCFM-UHFFFAOYSA-N
MW220.07 g/mol
LogP0.64
Rot. Bonds4

About 2-bromo-3-oxo-N-prop-2-enylbutanamide

2-bromo-3-oxo-N-prop-2-enylbutanamide (PubChem CID 14318990) has the molecular formula C7H10BrNO2 and a molecular weight of 220.07 g/mol. Its IUPAC name is 2-bromo-3-oxo-N-prop-2-enylbutanamide.

Molecular Properties

Compound Name2-bromo-3-oxo-N-prop-2-enylbutanamide
PubChem CID14318990
Molecular FormulaC7H10BrNO2
Molecular Weight220.07 g/mol
Exact Mass218.99
IUPAC Name2-bromo-3-oxo-N-prop-2-enylbutanamide
SMILESC=CCNC(=O)C(Br)C(C)=O
InChIInChI=1S/C7H10BrNO2/c1-3-4-9-7(11)6(8)5(2)10/h3,6H,1,4H2,2H3,(H,9,11)
InChIKeyBLBJKMWEOAVCFM-UHFFFAOYSA-N
XLogP0.64
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.07
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-3-oxo-N-prop-2-enylbutanamide?
The IUPAC name of 2-bromo-3-oxo-N-prop-2-enylbutanamide (CID 14318990) is 2-bromo-3-oxo-N-prop-2-enylbutanamide.
What is the SMILES notation for 2-bromo-3-oxo-N-prop-2-enylbutanamide?
The canonical SMILES for 2-bromo-3-oxo-N-prop-2-enylbutanamide is C=CCNC(=O)C(Br)C(C)=O.
What is the InChIKey of 2-bromo-3-oxo-N-prop-2-enylbutanamide?
The InChIKey is BLBJKMWEOAVCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrNO2/c1-3-4-9-7(11)6(8)5(2)10/h3,6H,1,4H2,2H3,(H,9,11).
What are the key properties of 2-bromo-3-oxo-N-prop-2-enylbutanamide?
2-bromo-3-oxo-N-prop-2-enylbutanamide has a molecular weight of 220.07 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-oxo-N-prop-2-enylbutanamide is sourced from PubChem (CID 14318990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).