1-(2,5-dichlorophenyl)butane-1,3-dione

C10H8Cl2O2 — CID 43089597

IUPAC1-(2,5-dichlorophenyl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C10H8Cl2O2/c1-6(13)4-10(14)8-5-7(11)2-3-9(8)12/h2-3,5H,4H2,1H3
InChIKeyNRCBFTJBSHQGSK-UHFFFAOYSA-N
MW231.08 g/mol
LogP3.16
Rot. Bonds3

About 1-(2,5-dichlorophenyl)butane-1,3-dione

1-(2,5-dichlorophenyl)butane-1,3-dione (PubChem CID 43089597) has the molecular formula C10H8Cl2O2 and a molecular weight of 231.08 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)butane-1,3-dione.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)butane-1,3-dione
PubChem CID43089597
Molecular FormulaC10H8Cl2O2
Molecular Weight231.08 g/mol
Exact Mass229.99
IUPAC Name1-(2,5-dichlorophenyl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C10H8Cl2O2/c1-6(13)4-10(14)8-5-7(11)2-3-9(8)12/h2-3,5H,4H2,1H3
InChIKeyNRCBFTJBSHQGSK-UHFFFAOYSA-N
XLogP3.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.08
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-5-iodophenyl)butane-1,3-dione
CID 20663973
1-(2,5-dichlorophenyl)ethanone;ethane
CID 145081107
sodium;1-(4,5-dichloro-2-hydroxyphenyl)butane-1,3-dione;hydride
CID 70426712
1-(2,5-dichlorophenyl)-2-methylsulfinylethanone
CID 64639765
2-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-methylamino]-N-methylacetamide
CID 60680843
2,5-dichloro-N-(1,1-dideuterio-2-oxopropyl)benzamide
CID 159122733
1-(3-chlorophenyl)butane-1,3-dione
CID 15256966
N'-acetyl-2,5-dichlorobenzohydrazide
CID 47099470
1-(2,5-dichlorophenyl)-3-methylsulfonylpropan-1-one
CID 114969573
1-(2,5-dichlorophenyl)-3-(dimethylamino)propan-1-one;hydrochloride
CID 127255589
1-(2,5-dichlorophenyl)-3-methylpentan-1-one
CID 114874019
1-(2,5-dichlorophenyl)-2-(2,6-dimethylphenyl)ethanone
CID 115792475

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)butane-1,3-dione?
The IUPAC name of 1-(2,5-dichlorophenyl)butane-1,3-dione (CID 43089597) is 1-(2,5-dichlorophenyl)butane-1,3-dione.
What is the SMILES notation for 1-(2,5-dichlorophenyl)butane-1,3-dione?
The canonical SMILES for 1-(2,5-dichlorophenyl)butane-1,3-dione is CC(=O)CC(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(2,5-dichlorophenyl)butane-1,3-dione?
The InChIKey is NRCBFTJBSHQGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2O2/c1-6(13)4-10(14)8-5-7(11)2-3-9(8)12/h2-3,5H,4H2,1H3.
What are the key properties of 1-(2,5-dichlorophenyl)butane-1,3-dione?
1-(2,5-dichlorophenyl)butane-1,3-dione has a molecular weight of 231.08 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)butane-1,3-dione is sourced from PubChem (CID 43089597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).