3-hydroxy-5-(3-oxobutanoyl)benzamide

C11H11NO4 — CID 139744454

IUPAC3-hydroxy-5-(3-oxobutanoyl)benzamide
SMILESCC(=O)CC(=O)c1cc(O)cc(C(N)=O)c1
InChIInChI=1S/C11H11NO4/c1-6(13)2-10(15)7-3-8(11(12)16)5-9(14)4-7/h3-5,14H,2H2,1H3,(H2,12,16)
InChIKeyMXPGWDGLFMXHKW-UHFFFAOYSA-N
MW221.21 g/mol
LogP0.65
Rot. Bonds4

About 3-hydroxy-5-(3-oxobutanoyl)benzamide

3-hydroxy-5-(3-oxobutanoyl)benzamide (PubChem CID 139744454) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 3-hydroxy-5-(3-oxobutanoyl)benzamide.

Molecular Properties

Compound Name3-hydroxy-5-(3-oxobutanoyl)benzamide
PubChem CID139744454
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name3-hydroxy-5-(3-oxobutanoyl)benzamide
SMILESCC(=O)CC(=O)c1cc(O)cc(C(N)=O)c1
InChIInChI=1S/C11H11NO4/c1-6(13)2-10(15)7-3-8(11(12)16)5-9(14)4-7/h3-5,14H,2H2,1H3,(H2,12,16)
InChIKeyMXPGWDGLFMXHKW-UHFFFAOYSA-N
XLogP0.65
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-(3-oxobutanoyl)benzamide?
The IUPAC name of 3-hydroxy-5-(3-oxobutanoyl)benzamide (CID 139744454) is 3-hydroxy-5-(3-oxobutanoyl)benzamide.
What is the SMILES notation for 3-hydroxy-5-(3-oxobutanoyl)benzamide?
The canonical SMILES for 3-hydroxy-5-(3-oxobutanoyl)benzamide is CC(=O)CC(=O)c1cc(O)cc(C(N)=O)c1.
What is the InChIKey of 3-hydroxy-5-(3-oxobutanoyl)benzamide?
The InChIKey is MXPGWDGLFMXHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-6(13)2-10(15)7-3-8(11(12)16)5-9(14)4-7/h3-5,14H,2H2,1H3,(H2,12,16).
What are the key properties of 3-hydroxy-5-(3-oxobutanoyl)benzamide?
3-hydroxy-5-(3-oxobutanoyl)benzamide has a molecular weight of 221.21 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-(3-oxobutanoyl)benzamide is sourced from PubChem (CID 139744454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).