N-(2,3-dimethoxyphenyl)-3-oxobutanamide

C12H15NO4 — CID 53434807

IUPACN-(2,3-dimethoxyphenyl)-3-oxobutanamide
SMILESCOc1cccc(NC(=O)CC(C)=O)c1OC
InChIInChI=1S/C12H15NO4/c1-8(14)7-11(15)13-9-5-4-6-10(16-2)12(9)17-3/h4-6H,7H2,1-3H3,(H,13,15)
InChIKeyGNCWGAFYYGBQEM-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.62
Rot. Bonds5

About N-(2,3-dimethoxyphenyl)-3-oxobutanamide

N-(2,3-dimethoxyphenyl)-3-oxobutanamide (PubChem CID 53434807) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is N-(2,3-dimethoxyphenyl)-3-oxobutanamide.

Molecular Properties

Compound NameN-(2,3-dimethoxyphenyl)-3-oxobutanamide
PubChem CID53434807
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC NameN-(2,3-dimethoxyphenyl)-3-oxobutanamide
SMILESCOc1cccc(NC(=O)CC(C)=O)c1OC
InChIInChI=1S/C12H15NO4/c1-8(14)7-11(15)13-9-5-4-6-10(16-2)12(9)17-3/h4-6H,7H2,1-3H3,(H,13,15)
InChIKeyGNCWGAFYYGBQEM-UHFFFAOYSA-N
XLogP1.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-azido-N-(2,3-dimethoxyphenyl)acetamide
CID 98128021
N-(2,3-dimethoxyphenyl)-2-hydroxybenzamide
CID 90715346
(2,3-dimethoxyphenyl)hydrazine;oxalic acid
CID 138619580
3-(2,6-dimethoxyphenyl)-N-(2-methoxyphenyl)propanamide
CID 100789518
3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dimethoxyphenyl)propanamide
CID 167922696
N-(2-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 2599423
N-(2-methylphenyl)-3-oxobutanamide
CID 7154
3-oxo-N-(7-oxocyclohepta-1,3,5-trien-1-yl)butanamide
CID 121217123
2-(2,3-dimethoxyanilino)ethanol
CID 174734615
N-(2-methoxyphenyl)-3-oxo-3-phenylpropanamide
CID 7079
2-(2,3-dimethoxyphenoxy)-N'-methylacetohydrazide
CID 116820693
N-[2-chloro-5-methoxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide
CID 23513212

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethoxyphenyl)-3-oxobutanamide?
The IUPAC name of N-(2,3-dimethoxyphenyl)-3-oxobutanamide (CID 53434807) is N-(2,3-dimethoxyphenyl)-3-oxobutanamide.
What is the SMILES notation for N-(2,3-dimethoxyphenyl)-3-oxobutanamide?
The canonical SMILES for N-(2,3-dimethoxyphenyl)-3-oxobutanamide is COc1cccc(NC(=O)CC(C)=O)c1OC.
What is the InChIKey of N-(2,3-dimethoxyphenyl)-3-oxobutanamide?
The InChIKey is GNCWGAFYYGBQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-8(14)7-11(15)13-9-5-4-6-10(16-2)12(9)17-3/h4-6H,7H2,1-3H3,(H,13,15).
What are the key properties of N-(2,3-dimethoxyphenyl)-3-oxobutanamide?
N-(2,3-dimethoxyphenyl)-3-oxobutanamide has a molecular weight of 237.25 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethoxyphenyl)-3-oxobutanamide is sourced from PubChem (CID 53434807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).