3-chloro-N-(3-oxobutanoyl)benzamide

C11H10ClNO3 — CID 86030808

IUPAC3-chloro-N-(3-oxobutanoyl)benzamide
SMILESCC(=O)CC(=O)NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C11H10ClNO3/c1-7(14)5-10(15)13-11(16)8-3-2-4-9(12)6-8/h2-4,6H,5H2,1H3,(H,13,15,16)
InChIKeyREEGVFZNKNQCMT-UHFFFAOYSA-N
MW239.66 g/mol
LogP1.58
Rot. Bonds3

About 3-chloro-N-(3-oxobutanoyl)benzamide

3-chloro-N-(3-oxobutanoyl)benzamide (PubChem CID 86030808) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is 3-chloro-N-(3-oxobutanoyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-(3-oxobutanoyl)benzamide
PubChem CID86030808
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Name3-chloro-N-(3-oxobutanoyl)benzamide
SMILESCC(=O)CC(=O)NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C11H10ClNO3/c1-7(14)5-10(15)13-11(16)8-3-2-4-9(12)6-8/h2-4,6H,5H2,1H3,(H,13,15,16)
InChIKeyREEGVFZNKNQCMT-UHFFFAOYSA-N
XLogP1.58
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)butane-1,3-dione
CID 15256966
3-chloro-N-(dimethylcarbamothioyl)benzamide
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3-chloro-N-propan-2-ylbenzamide
CID 669184
3-chloro-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 4635057
3-chloro-N-methylbenzamide;N-(propylcarbamoyl)acetamide
CID 170581186
N-(3-acetamidophenyl)-3-chlorobenzamide
CID 669190
3-chloro-N-(3-oxobutan-2-yl)benzamide
CID 64997142
3-chloro-N-(methylcarbamoylcarbamothioyl)benzamide
CID 2768727
3-chloro-N-(2-hydroxyethyl)benzamide
CID 2181761
3-chloro-N-(2-hydroxypropylcarbamothioyl)benzamide
CID 17161946
3-chloro-N-(1,3-dichloropropan-2-ylideneamino)benzamide
CID 46741785

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-oxobutanoyl)benzamide?
The IUPAC name of 3-chloro-N-(3-oxobutanoyl)benzamide (CID 86030808) is 3-chloro-N-(3-oxobutanoyl)benzamide.
What is the SMILES notation for 3-chloro-N-(3-oxobutanoyl)benzamide?
The canonical SMILES for 3-chloro-N-(3-oxobutanoyl)benzamide is CC(=O)CC(=O)NC(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-(3-oxobutanoyl)benzamide?
The InChIKey is REEGVFZNKNQCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-7(14)5-10(15)13-11(16)8-3-2-4-9(12)6-8/h2-4,6H,5H2,1H3,(H,13,15,16).
What are the key properties of 3-chloro-N-(3-oxobutanoyl)benzamide?
3-chloro-N-(3-oxobutanoyl)benzamide has a molecular weight of 239.66 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-oxobutanoyl)benzamide is sourced from PubChem (CID 86030808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).