ethyl 4-imino-3-oxobutanoate

C6H9NO3 — CID 91505562

IUPACethyl 4-imino-3-oxobutanoate
SMILES[H]/N=C/C(=O)CC(=O)OCC
InChIInChI=1S/C6H9NO3/c1-2-10-6(9)3-5(8)4-7/h4,7H,2-3H2,1H3/b7-4+
InChIKeyLOAKOXWYVJIFKR-QPJJXVBHSA-N
MW143.14 g/mol
LogP0.16
Rot. Bonds4

About ethyl 4-imino-3-oxobutanoate

ethyl 4-imino-3-oxobutanoate (PubChem CID 91505562) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is ethyl 4-imino-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-imino-3-oxobutanoate
PubChem CID91505562
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Nameethyl 4-imino-3-oxobutanoate
SMILES[H]/N=C/C(=O)CC(=O)OCC
InChIInChI=1S/C6H9NO3/c1-2-10-6(9)3-5(8)4-7/h4,7H,2-3H2,1H3/b7-4+
InChIKeyLOAKOXWYVJIFKR-QPJJXVBHSA-N
XLogP0.16
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 ≤ 50.16
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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Related Compounds

diethyl (Z)-3,6-dioxooct-4-enedioate
CID 141136396
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CID 174779178
ethyl 2-amino-6-imino-5-oxohexanoate
CID 135219340
ethyl (2S)-2-amino-6-imino-5-oxohexanoate
CID 126555769
(3-ethoxy-3-oxopropanimidoyl)imino-iminoazanium
CID 162292159
potassium;diethyl propanedioate;sulfanide
CID 159289328
butane;diethyl propanedioate
CID 87110467
1-(ethylamino)-3-iminopropan-2-one
CID 123214763
ethyl 3-iminohexanoate
CID 21426807
ethyl (Z)-2-fluoro-7-imino-6-oxohept-2-enoate
CID 11344684
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468

Frequently Asked Questions

What is the IUPAC name of ethyl 4-imino-3-oxobutanoate?
The IUPAC name of ethyl 4-imino-3-oxobutanoate (CID 91505562) is ethyl 4-imino-3-oxobutanoate.
What is the SMILES notation for ethyl 4-imino-3-oxobutanoate?
The canonical SMILES for ethyl 4-imino-3-oxobutanoate is [H]/N=C/C(=O)CC(=O)OCC.
What is the InChIKey of ethyl 4-imino-3-oxobutanoate?
The InChIKey is LOAKOXWYVJIFKR-QPJJXVBHSA-N. The full InChI is InChI=1S/C6H9NO3/c1-2-10-6(9)3-5(8)4-7/h4,7H,2-3H2,1H3/b7-4+.
What are the key properties of ethyl 4-imino-3-oxobutanoate?
ethyl 4-imino-3-oxobutanoate has a molecular weight of 143.14 g/mol, XLogP of 0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-imino-3-oxobutanoate is sourced from PubChem (CID 91505562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).