1-(3-bromophenyl)propan-1-one;ethane

C13H21BrO — CID 145351715

IUPAC1-(3-bromophenyl)propan-1-one;ethane
SMILESCC.CC.CCC(=O)c1cccc(Br)c1
InChIInChI=1S/C9H9BrO.2C2H6/c1-2-9(11)7-4-3-5-8(10)6-7;2*1-2/h3-6H,2H2,1H3;2*1-2H3
InChIKeyACSQFWBBRGKGBR-UHFFFAOYSA-N
MW273.21 g/mol
LogP5.09
Rot. Bonds2

About 1-(3-bromophenyl)propan-1-one;ethane

1-(3-bromophenyl)propan-1-one;ethane (PubChem CID 145351715) has the molecular formula C13H21BrO and a molecular weight of 273.21 g/mol. Its IUPAC name is 1-(3-bromophenyl)propan-1-one;ethane.

Molecular Properties

Compound Name1-(3-bromophenyl)propan-1-one;ethane
PubChem CID145351715
Molecular FormulaC13H21BrO
Molecular Weight273.21 g/mol
Exact Mass272.08
IUPAC Name1-(3-bromophenyl)propan-1-one;ethane
SMILESCC.CC.CCC(=O)c1cccc(Br)c1
InChIInChI=1S/C9H9BrO.2C2H6/c1-2-9(11)7-4-3-5-8(10)6-7;2*1-2/h3-6H,2H2,1H3;2*1-2H3
InChIKeyACSQFWBBRGKGBR-UHFFFAOYSA-N
XLogP5.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.21
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(3-bromophenyl)propan-1-one;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bromophenyl)butan-1-one
CID 18417701
1-(3-bromophenyl)-2-iodoethanone
CID 22380807
3-bromobenzoic acid;ethane
CID 143530590
[2-(3-bromophenyl)-2-oxoethyl] propanoate
CID 174958294
1-[3-[(3-bromophenyl)methoxy]phenyl]propan-1-one
CID 114079103
ethane;1-(3-ethylphenyl)propan-1-one
CID 142830478
3-amino-1-(3-bromophenyl)propan-1-one;hydrochloride
CID 91971197
3-amino-1-(3-bromophenyl)butan-1-one
CID 81462573
1-(3-bromophenyl)pent-3-yn-1-one
CID 62310173
1-(3-bromophenyl)dodecan-1-one
CID 146009457
1-(3-bromophenyl)-2-(4-bromophenyl)ethanone
CID 55026809
1-(3-bromophenyl)-2-tert-butylsulfanylethanone
CID 43218967

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)propan-1-one;ethane?
The IUPAC name of 1-(3-bromophenyl)propan-1-one;ethane (CID 145351715) is 1-(3-bromophenyl)propan-1-one;ethane.
What is the SMILES notation for 1-(3-bromophenyl)propan-1-one;ethane?
The canonical SMILES for 1-(3-bromophenyl)propan-1-one;ethane is CC.CC.CCC(=O)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)propan-1-one;ethane?
The InChIKey is ACSQFWBBRGKGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO.2C2H6/c1-2-9(11)7-4-3-5-8(10)6-7;2*1-2/h3-6H,2H2,1H3;2*1-2H3.
What are the key properties of 1-(3-bromophenyl)propan-1-one;ethane?
1-(3-bromophenyl)propan-1-one;ethane has a molecular weight of 273.21 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)propan-1-one;ethane is sourced from PubChem (CID 145351715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).