(Z)-1-(4-bromophenyl)-3-chloro-4,4-dimethylpent-2-en-1-one

C13H14BrClO — CID 154635070

IUPAC(Z)-1-(4-bromophenyl)-3-chloro-4,4-dimethylpent-2-en-1-one
SMILESCC(C)(C)/C(Cl)=C/C(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H14BrClO/c1-13(2,3)12(15)8-11(16)9-4-6-10(14)7-5-9/h4-8H,1-3H3/b12-8-
InChIKeyLSTIUCPKKPDRHE-WQLSENKSSA-N
MW301.61 g/mol
LogP4.80
Rot. Bonds2

About (Z)-1-(4-bromophenyl)-3-chloro-4,4-dimethylpent-2-en-1-one

(Z)-1-(4-bromophenyl)-3-chloro-4,4-dimethylpent-2-en-1-one (PubChem CID 154635070) has the molecular formula C13H14BrClO and a molecular weight of 301.61 g/mol. Its IUPAC name is (Z)-1-(4-bromophenyl)-3-chloro-4,4-dimethylpent-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-bromophenyl)-3-chloro-4,4-dimethylpent-2-en-1-one
PubChem CID154635070
Molecular FormulaC13H14BrClO
Molecular Weight301.61 g/mol
Exact Mass299.99
IUPAC Name(Z)-1-(4-bromophenyl)-3-chloro-4,4-dimethylpent-2-en-1-one
SMILESCC(C)(C)/C(Cl)=C/C(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H14BrClO/c1-13(2,3)12(15)8-11(16)9-4-6-10(14)7-5-9/h4-8H,1-3H3/b12-8-
InChIKeyLSTIUCPKKPDRHE-WQLSENKSSA-N
XLogP4.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.61
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-1-(4-bromophenyl)-3-chloro-4,4-dimethylpent-2-en-1-one 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

(E)-1,3-bis(4-bromophenyl)but-2-en-1-one
CID 6062603
(Z)-1-(4-tert-butylphenyl)-3-[4-[(Z)-3-(4-tert-butylphenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-3-hydroxyprop-2-en-1-one
CID 122387607
(Z)-3-(4-bromophenyl)-4,4,4-trifluoro-1-(4-methylphenyl)but-2-en-1-one
CID 86685853
4-[[4-(4-bromophenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid
CID 1276376
(Z)-3-chloro-4,4-dimethyl-1-thiophen-2-ylpent-2-en-1-one
CID 154635046
(Z)-1-(4-tert-butylphenyl)-3-hydroxy-3-phenylprop-2-en-1-one;methanol
CID 142102449
4-bromo-N-(1-chloro-2-methylpropan-2-yl)benzamide
CID 114295185
(2Z)-1-(4-bromophenyl)-2-hydroxyiminoethanone
CID 11356618
2-[4-(4-bromophenyl)phenyl]-2-oxoacetaldehyde
CID 39233469
(Z)-4-(4-bromophenyl)pent-3-en-2-one
CID 23336317
2,2,2-tribromo-1-(4-bromophenyl)ethanone
CID 13089840
4-bromobenzoic acid;copper
CID 67824318

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-bromophenyl)-3-chloro-4,4-dimethylpent-2-en-1-one?
The IUPAC name of (Z)-1-(4-bromophenyl)-3-chloro-4,4-dimethylpent-2-en-1-one (CID 154635070) is (Z)-1-(4-bromophenyl)-3-chloro-4,4-dimethylpent-2-en-1-one.
What is the SMILES notation for (Z)-1-(4-bromophenyl)-3-chloro-4,4-dimethylpent-2-en-1-one?
The canonical SMILES for (Z)-1-(4-bromophenyl)-3-chloro-4,4-dimethylpent-2-en-1-one is CC(C)(C)/C(Cl)=C/C(=O)c1ccc(Br)cc1.
What is the InChIKey of (Z)-1-(4-bromophenyl)-3-chloro-4,4-dimethylpent-2-en-1-one?
The InChIKey is LSTIUCPKKPDRHE-WQLSENKSSA-N. The full InChI is InChI=1S/C13H14BrClO/c1-13(2,3)12(15)8-11(16)9-4-6-10(14)7-5-9/h4-8H,1-3H3/b12-8-.
What are the key properties of (Z)-1-(4-bromophenyl)-3-chloro-4,4-dimethylpent-2-en-1-one?
(Z)-1-(4-bromophenyl)-3-chloro-4,4-dimethylpent-2-en-1-one has a molecular weight of 301.61 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-bromophenyl)-3-chloro-4,4-dimethylpent-2-en-1-one is sourced from PubChem (CID 154635070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).