ethyl 2-formyl-3-iminopropanoate

C6H9NO3 — CID 123860121

IUPACethyl 2-formyl-3-iminopropanoate
SMILES[H]/N=C/C(C=O)C(=O)OCC
InChIInChI=1S/C6H9NO3/c1-2-10-6(9)5(3-7)4-8/h3-5,7H,2H2,1H3/b7-3+
InChIKeyBXVAOCGGOQOYOZ-XVNBXDOJSA-N
MW143.14 g/mol
LogP0.01
Rot. Bonds4

About ethyl 2-formyl-3-iminopropanoate

ethyl 2-formyl-3-iminopropanoate (PubChem CID 123860121) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is ethyl 2-formyl-3-iminopropanoate.

Molecular Properties

Compound Nameethyl 2-formyl-3-iminopropanoate
PubChem CID123860121
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Nameethyl 2-formyl-3-iminopropanoate
SMILES[H]/N=C/C(C=O)C(=O)OCC
InChIInChI=1S/C6H9NO3/c1-2-10-6(9)5(3-7)4-8/h3-5,7H,2H2,1H3/b7-3+
InChIKeyBXVAOCGGOQOYOZ-XVNBXDOJSA-N
XLogP0.01
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-formyl-3-iminopropanoate?
The IUPAC name of ethyl 2-formyl-3-iminopropanoate (CID 123860121) is ethyl 2-formyl-3-iminopropanoate.
What is the SMILES notation for ethyl 2-formyl-3-iminopropanoate?
The canonical SMILES for ethyl 2-formyl-3-iminopropanoate is [H]/N=C/C(C=O)C(=O)OCC.
What is the InChIKey of ethyl 2-formyl-3-iminopropanoate?
The InChIKey is BXVAOCGGOQOYOZ-XVNBXDOJSA-N. The full InChI is InChI=1S/C6H9NO3/c1-2-10-6(9)5(3-7)4-8/h3-5,7H,2H2,1H3/b7-3+.
What are the key properties of ethyl 2-formyl-3-iminopropanoate?
ethyl 2-formyl-3-iminopropanoate has a molecular weight of 143.14 g/mol, XLogP of 0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-formyl-3-iminopropanoate is sourced from PubChem (CID 123860121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).