4-(3-bromophenyl)-4-oxobutanoic acid

C10H9BrO3 — CID 7020767

IUPAC4-(3-bromophenyl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1cccc(Br)c1
InChIInChI=1S/C10H9BrO3/c11-8-3-1-2-7(6-8)9(12)4-5-10(13)14/h1-3,6H,4-5H2,(H,13,14)
InChIKeySTMSZUNULHZOJT-UHFFFAOYSA-N
MW257.08 g/mol
LogP2.50
Rot. Bonds4

About 4-(3-bromophenyl)-4-oxobutanoic acid

4-(3-bromophenyl)-4-oxobutanoic acid (PubChem CID 7020767) has the molecular formula C10H9BrO3 and a molecular weight of 257.08 g/mol. Its IUPAC name is 4-(3-bromophenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-bromophenyl)-4-oxobutanoic acid
PubChem CID7020767
Molecular FormulaC10H9BrO3
Molecular Weight257.08 g/mol
Exact Mass255.97
IUPAC Name4-(3-bromophenyl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1cccc(Br)c1
InChIInChI=1S/C10H9BrO3/c11-8-3-1-2-7(6-8)9(12)4-5-10(13)14/h1-3,6H,4-5H2,(H,13,14)
InChIKeySTMSZUNULHZOJT-UHFFFAOYSA-N
XLogP2.50
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-Fluorobenzoyl)propionic acid
CID 101359
3-Benzoylpropionic acid
CID 72871
4,7-Dioxo-7-phenylheptanoic acid
CID 80634
3-Bromobenzoic acid
CID 11456
3-(4-Bromobenzoyl)propionic acid
CID 80646
6-Benzoyl-cyclohex-3-enecarboxylic acid
CID 2756602
4-(3-Bromophenyl)-2,4-dioxobutanoic acid
CID 493414
2,4-Dioxo-4-phenylbutanoic acid
CID 493418
(3-Bromophenyl)acetic acid
CID 74653
4-(4-Methylphenyl)-4-oxobutanoic acid
CID 244162
4-(4-Bromophenyl)butyric Acid
CID 252732
4-(4-Ethylphenyl)-4-oxobutanoic acid
CID 316983

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-4-oxobutanoic acid?
The IUPAC name of 4-(3-bromophenyl)-4-oxobutanoic acid (CID 7020767) is 4-(3-bromophenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-bromophenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(3-bromophenyl)-4-oxobutanoic acid is O=C(O)CCC(=O)c1cccc(Br)c1.
What is the InChIKey of 4-(3-bromophenyl)-4-oxobutanoic acid?
The InChIKey is STMSZUNULHZOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO3/c11-8-3-1-2-7(6-8)9(12)4-5-10(13)14/h1-3,6H,4-5H2,(H,13,14).
What are the key properties of 4-(3-bromophenyl)-4-oxobutanoic acid?
4-(3-bromophenyl)-4-oxobutanoic acid has a molecular weight of 257.08 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-4-oxobutanoic acid is sourced from PubChem (CID 7020767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).