5-(3-bromophenyl)-3-oxopent-4-enoic acid

C11H9BrO3 — CID 56997242

IUPAC5-(3-bromophenyl)-3-oxopent-4-enoic acid
SMILESO=C(O)CC(=O)C=Cc1cccc(Br)c1
InChIInChI=1S/C11H9BrO3/c12-9-3-1-2-8(6-9)4-5-10(13)7-11(14)15/h1-6H,7H2,(H,14,15)
InChIKeyOKAZDHOVDBDYDJ-UHFFFAOYSA-N
MW269.09 g/mol
LogP2.51
Rot. Bonds4

About 5-(3-bromophenyl)-3-oxopent-4-enoic acid

5-(3-bromophenyl)-3-oxopent-4-enoic acid (PubChem CID 56997242) has the molecular formula C11H9BrO3 and a molecular weight of 269.09 g/mol. Its IUPAC name is 5-(3-bromophenyl)-3-oxopent-4-enoic acid.

Molecular Properties

Compound Name5-(3-bromophenyl)-3-oxopent-4-enoic acid
PubChem CID56997242
Molecular FormulaC11H9BrO3
Molecular Weight269.09 g/mol
Exact Mass267.97
IUPAC Name5-(3-bromophenyl)-3-oxopent-4-enoic acid
SMILESO=C(O)CC(=O)C=Cc1cccc(Br)c1
InChIInChI=1S/C11H9BrO3/c12-9-3-1-2-8(6-9)4-5-10(13)7-11(14)15/h1-6H,7H2,(H,14,15)
InChIKeyOKAZDHOVDBDYDJ-UHFFFAOYSA-N
XLogP2.51
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.09
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3-bromophenyl)prop-2-enamide
CID 11775854
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
(E)-3-(3-bromophenyl)prop-2-enehydrazide
CID 43236571
3-(3-bromophenyl)-N-phenylprop-2-enamide
CID 73014355
diazanium bis((E)-3-(3-bromophenyl)prop-2-enoate)
CID 139145618
methyl 4-(3-bromophenyl)-2-oxobut-3-enoate
CID 70700454
3-[3-(3-bromophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid
CID 77113748
5-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]hexanoic acid
CID 82854622
1-bromo-3-[(Z)-2-(3-bromophenyl)ethenyl]benzene
CID 15605739
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
(E)-3-(3-bromophenyl)-N-(2-chloroprop-2-enyl)prop-2-enamide
CID 115636560
(E)-N-benzhydryl-3-(3-bromophenyl)prop-2-enamide
CID 7930993

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-3-oxopent-4-enoic acid?
The IUPAC name of 5-(3-bromophenyl)-3-oxopent-4-enoic acid (CID 56997242) is 5-(3-bromophenyl)-3-oxopent-4-enoic acid.
What is the SMILES notation for 5-(3-bromophenyl)-3-oxopent-4-enoic acid?
The canonical SMILES for 5-(3-bromophenyl)-3-oxopent-4-enoic acid is O=C(O)CC(=O)C=Cc1cccc(Br)c1.
What is the InChIKey of 5-(3-bromophenyl)-3-oxopent-4-enoic acid?
The InChIKey is OKAZDHOVDBDYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO3/c12-9-3-1-2-8(6-9)4-5-10(13)7-11(14)15/h1-6H,7H2,(H,14,15).
What are the key properties of 5-(3-bromophenyl)-3-oxopent-4-enoic acid?
5-(3-bromophenyl)-3-oxopent-4-enoic acid has a molecular weight of 269.09 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-3-oxopent-4-enoic acid is sourced from PubChem (CID 56997242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).