1-(3-chlorophenyl)butane-1,3-dione

C10H9ClO2 — CID 15256966

IUPAC1-(3-chlorophenyl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1cccc(Cl)c1
InChIInChI=1S/C10H9ClO2/c1-7(12)5-10(13)8-3-2-4-9(11)6-8/h2-4,6H,5H2,1H3
InChIKeyNAVKHJDRCGTULV-UHFFFAOYSA-N
MW196.63 g/mol
LogP2.50
Rot. Bonds3

About 1-(3-chlorophenyl)butane-1,3-dione

1-(3-chlorophenyl)butane-1,3-dione (PubChem CID 15256966) has the molecular formula C10H9ClO2 and a molecular weight of 196.63 g/mol. Its IUPAC name is 1-(3-chlorophenyl)butane-1,3-dione.

Molecular Properties

Compound Name1-(3-chlorophenyl)butane-1,3-dione
PubChem CID15256966
Molecular FormulaC10H9ClO2
Molecular Weight196.63 g/mol
Exact Mass196.03
IUPAC Name1-(3-chlorophenyl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1cccc(Cl)c1
InChIInChI=1S/C10H9ClO2/c1-7(12)5-10(13)8-3-2-4-9(11)6-8/h2-4,6H,5H2,1H3
InChIKeyNAVKHJDRCGTULV-UHFFFAOYSA-N
XLogP2.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.63
LogP ≤ 52.50
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-chloro-N-(3-oxobutanoyl)benzamide
CID 86030808
2-(chloroamino)-1-(3-chlorophenyl)ethanone
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1-(3-chlorophenyl)-3,3,3-trideuteriopropan-1-one
CID 122651626
1-(3-chlorophenyl)-2-(dimethylamino)ethanone
CID 10998918
2-(3-chlorophenyl)-2-oxoethanesulfonic acid
CID 115040558
4-(3-chlorophenyl)-2-imino-4-oxobutanoic acid
CID 54241636
tert-butyl 4-(3-chlorophenyl)-2,4-dioxobutanoate
CID 118069401
3-chlorobenzohydrazide;bis(formonitrile)
CID 175536479
(1Z)-1-(3-chlorophenyl)-1-hydroxyiminopropan-2-one
CID 131741133
3-chloro-N-propan-2-ylbenzamide
CID 669184
N-(3-acetamidophenyl)-3-chlorobenzamide
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1-(3-chlorophenyl)-2-(4-ethylphenyl)ethanone
CID 63411862

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)butane-1,3-dione?
The IUPAC name of 1-(3-chlorophenyl)butane-1,3-dione (CID 15256966) is 1-(3-chlorophenyl)butane-1,3-dione.
What is the SMILES notation for 1-(3-chlorophenyl)butane-1,3-dione?
The canonical SMILES for 1-(3-chlorophenyl)butane-1,3-dione is CC(=O)CC(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)butane-1,3-dione?
The InChIKey is NAVKHJDRCGTULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO2/c1-7(12)5-10(13)8-3-2-4-9(11)6-8/h2-4,6H,5H2,1H3.
What are the key properties of 1-(3-chlorophenyl)butane-1,3-dione?
1-(3-chlorophenyl)butane-1,3-dione has a molecular weight of 196.63 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)butane-1,3-dione is sourced from PubChem (CID 15256966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).