methyl 2-[(2-acetyl-3-oxobutylidene)amino]acetate

C9H13NO4 — CID 7196694

IUPACmethyl 2-[(2-acetyl-3-oxobutylidene)amino]acetate
SMILESCOC(=O)C/N=C/C(C(C)=O)C(C)=O
InChIInChI=1S/C9H13NO4/c1-6(11)8(7(2)12)4-10-5-9(13)14-3/h4,8H,5H2,1-3H3/b10-4+
InChIKeyCHHXJTDJBJCSRM-ONNFQVAWSA-N
MW199.21 g/mol
LogP0.02
Rot. Bonds5

About methyl 2-[(2-acetyl-3-oxobutylidene)amino]acetate

methyl 2-[(2-acetyl-3-oxobutylidene)amino]acetate (PubChem CID 7196694) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is methyl 2-[(2-acetyl-3-oxobutylidene)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-acetyl-3-oxobutylidene)amino]acetate
PubChem CID7196694
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Namemethyl 2-[(2-acetyl-3-oxobutylidene)amino]acetate
SMILESCOC(=O)C/N=C/C(C(C)=O)C(C)=O
InChIInChI=1S/C9H13NO4/c1-6(11)8(7(2)12)4-10-5-9(13)14-3/h4,8H,5H2,1-3H3/b10-4+
InChIKeyCHHXJTDJBJCSRM-ONNFQVAWSA-N
XLogP0.02
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]-3-oxobutanoate
CID 91046606
methyl N-(2-ethyl-3-oxobutylidene)carbamate
CID 123429084
methyl (NE)-N-(2-ethyl-3-oxobutylidene)carbamate
CID 143848589

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-acetyl-3-oxobutylidene)amino]acetate?
The IUPAC name of methyl 2-[(2-acetyl-3-oxobutylidene)amino]acetate (CID 7196694) is methyl 2-[(2-acetyl-3-oxobutylidene)amino]acetate.
What is the SMILES notation for methyl 2-[(2-acetyl-3-oxobutylidene)amino]acetate?
The canonical SMILES for methyl 2-[(2-acetyl-3-oxobutylidene)amino]acetate is COC(=O)C/N=C/C(C(C)=O)C(C)=O.
What is the InChIKey of methyl 2-[(2-acetyl-3-oxobutylidene)amino]acetate?
The InChIKey is CHHXJTDJBJCSRM-ONNFQVAWSA-N. The full InChI is InChI=1S/C9H13NO4/c1-6(11)8(7(2)12)4-10-5-9(13)14-3/h4,8H,5H2,1-3H3/b10-4+.
What are the key properties of methyl 2-[(2-acetyl-3-oxobutylidene)amino]acetate?
methyl 2-[(2-acetyl-3-oxobutylidene)amino]acetate has a molecular weight of 199.21 g/mol, XLogP of 0.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-acetyl-3-oxobutylidene)amino]acetate is sourced from PubChem (CID 7196694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).