1-(3-bromophenyl)-4-(2-chlorophenyl)butane-1,4-dione

C16H12BrClO2 — CID 90363452

IUPAC1-(3-bromophenyl)-4-(2-chlorophenyl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ccccc1Cl)c1cccc(Br)c1
InChIInChI=1S/C16H12BrClO2/c17-12-5-3-4-11(10-12)15(19)8-9-16(20)13-6-1-2-7-14(13)18/h1-7,10H,8-9H2
InChIKeyNSEGGSMPYVPJPI-UHFFFAOYSA-N
MW351.63 g/mol
LogP4.95
Rot. Bonds5

About 1-(3-bromophenyl)-4-(2-chlorophenyl)butane-1,4-dione

1-(3-bromophenyl)-4-(2-chlorophenyl)butane-1,4-dione (PubChem CID 90363452) has the molecular formula C16H12BrClO2 and a molecular weight of 351.63 g/mol. Its IUPAC name is 1-(3-bromophenyl)-4-(2-chlorophenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(3-bromophenyl)-4-(2-chlorophenyl)butane-1,4-dione
PubChem CID90363452
Molecular FormulaC16H12BrClO2
Molecular Weight351.63 g/mol
Exact Mass349.97
IUPAC Name1-(3-bromophenyl)-4-(2-chlorophenyl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ccccc1Cl)c1cccc(Br)c1
InChIInChI=1S/C16H12BrClO2/c17-12-5-3-4-11(10-12)15(19)8-9-16(20)13-6-1-2-7-14(13)18/h1-7,10H,8-9H2
InChIKeyNSEGGSMPYVPJPI-UHFFFAOYSA-N
XLogP4.95
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.63
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromophenyl)butan-1-one
CID 18417701
3-amino-1-(3-bromophenyl)propan-1-one;hydrochloride
CID 91971197
1-(3-bromophenyl)-2-(2-chlorophenoxy)ethanone
CID 60625595
3-[(3-bromophenyl)methyl-methylamino]-1-(2-chlorophenyl)propan-1-one
CID 63493359
(3-bromophenyl)-(3-chloro-2-methylphenyl)methanone
CID 146005798
2-(3-bromophenyl)sulfonyl-1-(2-chlorophenyl)ethanone
CID 64637707
1-(3-bromophenyl)dodecan-1-one
CID 146009457
1-(3-bromophenyl)-2-(3-chloro-4-fluorophenyl)ethanone
CID 103805205
1-(3-bromophenyl)-2-iodoethanone
CID 22380807
1-(3-bromophenyl)propan-1-one;ethane
CID 145351715
1-(3-bromophenyl)-2-(4-bromophenyl)ethanone
CID 55026809
1-(3-bromophenyl)-2-(2-chloro-4-methylphenyl)ethanone
CID 106865689

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-4-(2-chlorophenyl)butane-1,4-dione?
The IUPAC name of 1-(3-bromophenyl)-4-(2-chlorophenyl)butane-1,4-dione (CID 90363452) is 1-(3-bromophenyl)-4-(2-chlorophenyl)butane-1,4-dione.
What is the SMILES notation for 1-(3-bromophenyl)-4-(2-chlorophenyl)butane-1,4-dione?
The canonical SMILES for 1-(3-bromophenyl)-4-(2-chlorophenyl)butane-1,4-dione is O=C(CCC(=O)c1ccccc1Cl)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-4-(2-chlorophenyl)butane-1,4-dione?
The InChIKey is NSEGGSMPYVPJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClO2/c17-12-5-3-4-11(10-12)15(19)8-9-16(20)13-6-1-2-7-14(13)18/h1-7,10H,8-9H2.
What are the key properties of 1-(3-bromophenyl)-4-(2-chlorophenyl)butane-1,4-dione?
1-(3-bromophenyl)-4-(2-chlorophenyl)butane-1,4-dione has a molecular weight of 351.63 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-4-(2-chlorophenyl)butane-1,4-dione is sourced from PubChem (CID 90363452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).