Acetoacet-o-anisidide

C11H13NO3 — CID 7078

IUPACN-(2-methoxyphenyl)-3-oxobutanamide
SMILESCC(=O)CC(=O)NC1=CC=CC=C1OC
InChIInChI=1S/C11H13NO3/c1-8(13)7-11(14)12-9-5-3-4-6-10(9)15-2/h3-6H,7H2,1-2H3,(H,12,14)
InChIKeyKYYRTDXOHQYZPO-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.50
Rot. Bonds4

About Acetoacet-o-anisidide

Acetoacet-o-anisidide (PubChem CID 7078) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-3-oxobutanamide.

Molecular Properties

Compound NameAcetoacet-o-anisidide
PubChem CID7078
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC NameN-(2-methoxyphenyl)-3-oxobutanamide
SMILESCC(=O)CC(=O)NC1=CC=CC=C1OC
InChIInChI=1S/C11H13NO3/c1-8(13)7-11(14)12-9-5-3-4-6-10(9)15-2/h3-6H,7H2,1-2H3,(H,12,14)
InChIKeyKYYRTDXOHQYZPO-UHFFFAOYSA-N
XLogP1.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity240

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.50
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

Phenacetin
CID 4754
N-(4-Methoxyphenyl)Acetamide
CID 5827
N-(4-Ethoxyphenyl)-3-oxobutanamide
CID 61053
Acetamide, N-(2-methoxyphenyl)-
CID 7135
4'-Methoxyacetoacetanilide
CID 21576
N-(3-amino-4-ethoxyphenyl)acetamide
CID 28207
3'-Amino-4'-methoxyacetanilide
CID 80779
Benzenepropanamide, N-(2-methoxyphenyl)-beta-oxo-
CID 7079
o-Ethoxyacetanilide
CID 11383
N-(5-Chloro-2-methoxyphenyl)-3-oxobutanamide
CID 98791
2',5'-Dimethoxyacetoacetanilide
CID 80777
2,2,2-Trifluoro-N-(4-methoxy-phenyl)-acetamide
CID 101284

Frequently Asked Questions

What is the IUPAC name of Acetoacet-o-anisidide?
The IUPAC name of Acetoacet-o-anisidide (CID 7078) is N-(2-methoxyphenyl)-3-oxobutanamide.
What is the SMILES notation for Acetoacet-o-anisidide?
The canonical SMILES for Acetoacet-o-anisidide is CC(=O)CC(=O)NC1=CC=CC=C1OC.
What is the InChIKey of Acetoacet-o-anisidide?
The InChIKey is KYYRTDXOHQYZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-8(13)7-11(14)12-9-5-3-4-6-10(9)15-2/h3-6H,7H2,1-2H3,(H,12,14).
What are the key properties of Acetoacet-o-anisidide?
Acetoacet-o-anisidide has a molecular weight of 207.23 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Acetoacet-o-anisidide is sourced from PubChem (CID 7078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).