1-(4-chlorophenyl)-2-methylbutane-1,3-dione

C11H11ClO2 — CID 83533665

IUPAC1-(4-chlorophenyl)-2-methylbutane-1,3-dione
SMILESCC(=O)C(C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO2/c1-7(8(2)13)11(14)9-3-5-10(12)6-4-9/h3-7H,1-2H3
InChIKeyPLRCCWVFPFNUHT-UHFFFAOYSA-N
MW210.66 g/mol
LogP2.75
Rot. Bonds3

About 1-(4-chlorophenyl)-2-methylbutane-1,3-dione

1-(4-chlorophenyl)-2-methylbutane-1,3-dione (PubChem CID 83533665) has the molecular formula C11H11ClO2 and a molecular weight of 210.66 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-methylbutane-1,3-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-methylbutane-1,3-dione
PubChem CID83533665
Molecular FormulaC11H11ClO2
Molecular Weight210.66 g/mol
Exact Mass210.04
IUPAC Name1-(4-chlorophenyl)-2-methylbutane-1,3-dione
SMILESCC(=O)C(C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO2/c1-7(8(2)13)11(14)9-3-5-10(12)6-4-9/h3-7H,1-2H3
InChIKeyPLRCCWVFPFNUHT-UHFFFAOYSA-N
XLogP2.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 52.75
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

3,4-bis(4-chlorobenzoyl)hexane-2,5-dione
CID 46243237
3-(4-chlorophenyl)-2-methyl-3-oxopropanal
CID 175484761
(2S)-1-(4-chlorophenyl)-2-methyl-3-thiophen-2-ylpropane-1,3-dione
CID 129383182
(2S)-1-(4-chlorophenyl)-2-methylbut-3-en-1-one
CID 145155044
4-amino-1-(4-chlorophenyl)-2-methylbutan-1-one
CID 116594848
2,3-dibromo-1,4-bis(4-chlorophenyl)butane-1,4-dione
CID 12544461
CID 69196430
CID 69196430
1,3-bis(4-chlorophenyl)-2-methylpropan-1-one
CID 86090557
4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid
CID 2874620
1-(4-chlorophenyl)-3,3-difluoro-2-methylbutan-1-one
CID 130605207
(2R)-1-(4-chlorophenyl)-2-phenylpropan-1-one
CID 86308998
ethyl 2-(4-chlorobenzoyl)-3-oxobutanoate
CID 15047579

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-methylbutane-1,3-dione?
The IUPAC name of 1-(4-chlorophenyl)-2-methylbutane-1,3-dione (CID 83533665) is 1-(4-chlorophenyl)-2-methylbutane-1,3-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-2-methylbutane-1,3-dione?
The canonical SMILES for 1-(4-chlorophenyl)-2-methylbutane-1,3-dione is CC(=O)C(C)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-methylbutane-1,3-dione?
The InChIKey is PLRCCWVFPFNUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO2/c1-7(8(2)13)11(14)9-3-5-10(12)6-4-9/h3-7H,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-2-methylbutane-1,3-dione?
1-(4-chlorophenyl)-2-methylbutane-1,3-dione has a molecular weight of 210.66 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-methylbutane-1,3-dione is sourced from PubChem (CID 83533665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).