1-bromopropan-2-one;ethane

C5H11BrO — CID 171800976

IUPAC1-bromopropan-2-one;ethane
SMILESCC.CC(=O)CBr
InChIInChI=1S/C3H5BrO.C2H6/c1-3(5)2-4;1-2/h2H2,1H3;1-2H3
InChIKeyOOHYWPPZASAKKG-UHFFFAOYSA-N
MW167.05 g/mol
LogP2.00
Rot. Bonds1

About 1-bromopropan-2-one;ethane

1-bromopropan-2-one;ethane (PubChem CID 171800976) has the molecular formula C5H11BrO and a molecular weight of 167.05 g/mol. Its IUPAC name is 1-bromopropan-2-one;ethane.

Molecular Properties

Compound Name1-bromopropan-2-one;ethane
PubChem CID171800976
Molecular FormulaC5H11BrO
Molecular Weight167.05 g/mol
Exact Mass166.00
IUPAC Name1-bromopropan-2-one;ethane
SMILESCC.CC(=O)CBr
InChIInChI=1S/C3H5BrO.C2H6/c1-3(5)2-4;1-2/h2H2,1H3;1-2H3
InChIKeyOOHYWPPZASAKKG-UHFFFAOYSA-N
XLogP2.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.05
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromopropan-2-one;hydrofluoride
CID 159011031
1-bromo-1,1-dideuteriopropan-2-one
CID 161368920
ethane;tris(pentane-2,4-dione)
CID 158826280
butan-2-one;ethane
CID 158905935
butan-2-one;ethane;propane
CID 169173049
2-bromo-N-(2-oxopropyl)acetamide
CID 21339518
butan-2-one;ethane;methanamine
CID 172563476
Lithium pentane-2,4-dione
CID 86735745
hexane-2,5-dione
CID 8035
2-bromo-N-(3-oxobutyl)acetamide
CID 58311881
1-bromopropan-2-one;5-methyl-1H-imidazole
CID 157112704
1-[bis(2-oxopropyl)amino]propan-2-one;hydrate
CID 88695571

Frequently Asked Questions

What is the IUPAC name of 1-bromopropan-2-one;ethane?
The IUPAC name of 1-bromopropan-2-one;ethane (CID 171800976) is 1-bromopropan-2-one;ethane.
What is the SMILES notation for 1-bromopropan-2-one;ethane?
The canonical SMILES for 1-bromopropan-2-one;ethane is CC.CC(=O)CBr.
What is the InChIKey of 1-bromopropan-2-one;ethane?
The InChIKey is OOHYWPPZASAKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5BrO.C2H6/c1-3(5)2-4;1-2/h2H2,1H3;1-2H3.
What are the key properties of 1-bromopropan-2-one;ethane?
1-bromopropan-2-one;ethane has a molecular weight of 167.05 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromopropan-2-one;ethane is sourced from PubChem (CID 171800976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).