ethyl 2-methanimidoyl-3-oxobutanoate

C7H11NO3 — CID 101186316

IUPACethyl 2-methanimidoyl-3-oxobutanoate
SMILES[H]/N=C/C(C(C)=O)C(=O)OCC
InChIInChI=1S/C7H11NO3/c1-3-11-7(10)6(4-8)5(2)9/h4,6,8H,3H2,1-2H3/b8-4+
InChIKeyIGOGDRGVDSCQPM-XBXARRHUSA-N
MW157.17 g/mol
LogP0.40
Rot. Bonds4

About ethyl 2-methanimidoyl-3-oxobutanoate

ethyl 2-methanimidoyl-3-oxobutanoate (PubChem CID 101186316) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is ethyl 2-methanimidoyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-methanimidoyl-3-oxobutanoate
PubChem CID101186316
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Nameethyl 2-methanimidoyl-3-oxobutanoate
SMILES[H]/N=C/C(C(C)=O)C(=O)OCC
InChIInChI=1S/C7H11NO3/c1-3-11-7(10)6(4-8)5(2)9/h4,6,8H,3H2,1-2H3/b8-4+
InChIKeyIGOGDRGVDSCQPM-XBXARRHUSA-N
XLogP0.40
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methanimidoyl-3-oxobutanoate?
The IUPAC name of ethyl 2-methanimidoyl-3-oxobutanoate (CID 101186316) is ethyl 2-methanimidoyl-3-oxobutanoate.
What is the SMILES notation for ethyl 2-methanimidoyl-3-oxobutanoate?
The canonical SMILES for ethyl 2-methanimidoyl-3-oxobutanoate is [H]/N=C/C(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-methanimidoyl-3-oxobutanoate?
The InChIKey is IGOGDRGVDSCQPM-XBXARRHUSA-N. The full InChI is InChI=1S/C7H11NO3/c1-3-11-7(10)6(4-8)5(2)9/h4,6,8H,3H2,1-2H3/b8-4+.
What are the key properties of ethyl 2-methanimidoyl-3-oxobutanoate?
ethyl 2-methanimidoyl-3-oxobutanoate has a molecular weight of 157.17 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methanimidoyl-3-oxobutanoate is sourced from PubChem (CID 101186316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).