ethyl 3-imino-2-methylpropanoate

C6H11NO2 — CID 54550112

IUPACethyl 3-imino-2-methylpropanoate
SMILES[H]/N=C/C(C)C(=O)OCC
InChIInChI=1S/C6H11NO2/c1-3-9-6(8)5(2)4-7/h4-5,7H,3H2,1-2H3/b7-4+
InChIKeyZJHPDWPIFPHACM-QPJJXVBHSA-N
MW129.16 g/mol
LogP0.84
Rot. Bonds3

About ethyl 3-imino-2-methylpropanoate

ethyl 3-imino-2-methylpropanoate (PubChem CID 54550112) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is ethyl 3-imino-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-imino-2-methylpropanoate
PubChem CID54550112
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Nameethyl 3-imino-2-methylpropanoate
SMILES[H]/N=C/C(C)C(=O)OCC
InChIInChI=1S/C6H11NO2/c1-3-9-6(8)5(2)4-7/h4-5,7H,3H2,1-2H3/b7-4+
InChIKeyZJHPDWPIFPHACM-QPJJXVBHSA-N
XLogP0.84
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2-methanimidoylpropanedioate
CID 7318917
Ethyl 3-iminopropanoate
CID 22749237
Ethoxycarbonylpropio amide
CID 53757951
Ethyl 3-ethyliminopropanoate
CID 7838994
Methyl 3-iminopropanoate
CID 13678014
ethyl (3E)-3-ethoxyiminopropanoate
CID 15681769
Ethyl 3-methyliminopropanoate
CID 18322596
Ethyl-3-iminopropionate hydrochloride
CID 22749236
(3-Imino-2,2-dimethylpropyl) 2-methylpropanoate
CID 23064745
Butyl 3-imino-2-methylpropanoate
CID 53647701
Methyl 3-imino-2-methylpropanoate
CID 53852807
Butyl 2-cyano-3-iminopropanoate
CID 53970772

Frequently Asked Questions

What is the IUPAC name of ethyl 3-imino-2-methylpropanoate?
The IUPAC name of ethyl 3-imino-2-methylpropanoate (CID 54550112) is ethyl 3-imino-2-methylpropanoate.
What is the SMILES notation for ethyl 3-imino-2-methylpropanoate?
The canonical SMILES for ethyl 3-imino-2-methylpropanoate is [H]/N=C/C(C)C(=O)OCC.
What is the InChIKey of ethyl 3-imino-2-methylpropanoate?
The InChIKey is ZJHPDWPIFPHACM-QPJJXVBHSA-N. The full InChI is InChI=1S/C6H11NO2/c1-3-9-6(8)5(2)4-7/h4-5,7H,3H2,1-2H3/b7-4+.
What are the key properties of ethyl 3-imino-2-methylpropanoate?
ethyl 3-imino-2-methylpropanoate has a molecular weight of 129.16 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-imino-2-methylpropanoate is sourced from PubChem (CID 54550112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).