5-(2-chlorophenyl)hexa-3,4-dien-2-one

C12H11ClO — CID 102125928

IUPAC5-(2-chlorophenyl)hexa-3,4-dien-2-one
SMILESCC(=O)C=C=C(C)c1ccccc1Cl
InChIInChI=1S/C12H11ClO/c1-9(7-8-10(2)14)11-5-3-4-6-12(11)13/h3-6,8H,1-2H3
InChIKeyCMZNYFWHRSJQJX-UHFFFAOYSA-N
MW206.67 g/mol
LogP3.49
Rot. Bonds2

About 5-(2-chlorophenyl)hexa-3,4-dien-2-one

5-(2-chlorophenyl)hexa-3,4-dien-2-one (PubChem CID 102125928) has the molecular formula C12H11ClO and a molecular weight of 206.67 g/mol. Its IUPAC name is 5-(2-chlorophenyl)hexa-3,4-dien-2-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)hexa-3,4-dien-2-one
PubChem CID102125928
Molecular FormulaC12H11ClO
Molecular Weight206.67 g/mol
Exact Mass206.05
IUPAC Name5-(2-chlorophenyl)hexa-3,4-dien-2-one
SMILESCC(=O)C=C=C(C)c1ccccc1Cl
InChIInChI=1S/C12H11ClO/c1-9(7-8-10(2)14)11-5-3-4-6-12(11)13/h3-6,8H,1-2H3
InChIKeyCMZNYFWHRSJQJX-UHFFFAOYSA-N
XLogP3.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.67
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-buta-2,3-dien-2-yl-2-chlorobenzene
CID 154718725
1-(2-chlorophenyl)ethanone;hydrochloride
CID 174743581
1-(2-chlorophenyl)-2-hydroxypropan-1-one
CID 11830112
1-(2-chlorophenyl)buta-2,3-dien-1-one
CID 10583489
2-chloro-1-(2-chlorophenyl)propan-1-one
CID 12808115
1-(2-chlorophenyl)-2-(dimethylaminomethylidene)butane-1,3-dione
CID 67435184
1-chloro-2-(1-chlorobuta-1,2-dienyl)benzene
CID 159942937
(E)-1-(2-chlorophenyl)but-2-en-1-one
CID 6158987
(E)-1-(2-chlorophenyl)-3-(propan-2-ylamino)but-2-en-1-one
CID 14711664
4-(2,3-dichlorophenyl)-4-hydroxybut-3-en-2-one
CID 69381328
(Z)-4-(2,3-dichlorophenyl)-4-hydroxybut-3-en-2-one
CID 58913668
1-chloro-2-(3-methylbut-2-en-2-yl)benzene
CID 139836771

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)hexa-3,4-dien-2-one?
The IUPAC name of 5-(2-chlorophenyl)hexa-3,4-dien-2-one (CID 102125928) is 5-(2-chlorophenyl)hexa-3,4-dien-2-one.
What is the SMILES notation for 5-(2-chlorophenyl)hexa-3,4-dien-2-one?
The canonical SMILES for 5-(2-chlorophenyl)hexa-3,4-dien-2-one is CC(=O)C=C=C(C)c1ccccc1Cl.
What is the InChIKey of 5-(2-chlorophenyl)hexa-3,4-dien-2-one?
The InChIKey is CMZNYFWHRSJQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO/c1-9(7-8-10(2)14)11-5-3-4-6-12(11)13/h3-6,8H,1-2H3.
What are the key properties of 5-(2-chlorophenyl)hexa-3,4-dien-2-one?
5-(2-chlorophenyl)hexa-3,4-dien-2-one has a molecular weight of 206.67 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)hexa-3,4-dien-2-one is sourced from PubChem (CID 102125928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).