1-phenylbutan-1-one;hydrobromide

C10H13BrO — CID 139638507

IUPAC1-phenylbutan-1-one;hydrobromide
SMILESBr.CCCC(=O)c1ccccc1
InChIInChI=1S/C10H12O.BrH/c1-2-6-10(11)9-7-4-3-5-8-9;/h3-5,7-8H,2,6H2,1H3;1H
InChIKeyMZXQXOIFABYOGS-UHFFFAOYSA-N
MW229.12 g/mol
LogP3.25
Rot. Bonds3

About 1-phenylbutan-1-one;hydrobromide

1-phenylbutan-1-one;hydrobromide (PubChem CID 139638507) has the molecular formula C10H13BrO and a molecular weight of 229.12 g/mol. Its IUPAC name is 1-phenylbutan-1-one;hydrobromide.

Molecular Properties

Compound Name1-phenylbutan-1-one;hydrobromide
PubChem CID139638507
Molecular FormulaC10H13BrO
Molecular Weight229.12 g/mol
Exact Mass228.01
IUPAC Name1-phenylbutan-1-one;hydrobromide
SMILESBr.CCCC(=O)c1ccccc1
InChIInChI=1S/C10H12O.BrH/c1-2-6-10(11)9-7-4-3-5-8-9;/h3-5,7-8H,2,6H2,1H3;1H
InChIKeyMZXQXOIFABYOGS-UHFFFAOYSA-N
XLogP3.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-phenylbutan-1-one
CID 10315
methanethiol;1-phenylbutan-1-one
CID 143799522
molecular hydrogen;1-phenylbutan-1-one
CID 142208814
ethane;1-phenylpentan-1-one
CID 143728184
1-phenylheptadecan-1-one
CID 577626
butanoic acid;2-hydroxy-1-phenylethanone
CID 175969128
1-phenyl(111C)propan-1-one
CID 11159350
ethane;3-hydroxy-1-phenylpropan-1-one
CID 90864393
1-phenylnonane-1,4-dione
CID 570990
1,15-diphenylpentadecane-1,15-dione
CID 159981687
1-phenylpropan-1-one;zirconium
CID 173295106
methane;1-phenylpropan-1-one
CID 67638055

Frequently Asked Questions

What is the IUPAC name of 1-phenylbutan-1-one;hydrobromide?
The IUPAC name of 1-phenylbutan-1-one;hydrobromide (CID 139638507) is 1-phenylbutan-1-one;hydrobromide.
What is the SMILES notation for 1-phenylbutan-1-one;hydrobromide?
The canonical SMILES for 1-phenylbutan-1-one;hydrobromide is Br.CCCC(=O)c1ccccc1.
What is the InChIKey of 1-phenylbutan-1-one;hydrobromide?
The InChIKey is MZXQXOIFABYOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O.BrH/c1-2-6-10(11)9-7-4-3-5-8-9;/h3-5,7-8H,2,6H2,1H3;1H.
What are the key properties of 1-phenylbutan-1-one;hydrobromide?
1-phenylbutan-1-one;hydrobromide has a molecular weight of 229.12 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylbutan-1-one;hydrobromide is sourced from PubChem (CID 139638507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).