ethyl 3-imino-2-methanimidoylpropanoate

C6H10N2O2 — CID 123918068

IUPACethyl 3-imino-2-methanimidoylpropanoate
SMILES[H]/N=C/C(/C=N/[H])C(=O)OCC
InChIInChI=1S/C6H10N2O2/c1-2-10-6(9)5(3-7)4-8/h3-5,7-8H,2H2,1H3/b7-3+,8-4+
InChIKeyPSOZHGJQNREKRB-FCXRPNKRSA-N
MW142.16 g/mol
LogP0.46
Rot. Bonds4

About ethyl 3-imino-2-methanimidoylpropanoate

ethyl 3-imino-2-methanimidoylpropanoate (PubChem CID 123918068) has the molecular formula C6H10N2O2 and a molecular weight of 142.16 g/mol. Its IUPAC name is ethyl 3-imino-2-methanimidoylpropanoate.

Molecular Properties

Compound Nameethyl 3-imino-2-methanimidoylpropanoate
PubChem CID123918068
Molecular FormulaC6H10N2O2
Molecular Weight142.16 g/mol
Exact Mass142.07
IUPAC Nameethyl 3-imino-2-methanimidoylpropanoate
SMILES[H]/N=C/C(/C=N/[H])C(=O)OCC
InChIInChI=1S/C6H10N2O2/c1-2-10-6(9)5(3-7)4-8/h3-5,7-8H,2H2,1H3/b7-3+,8-4+
InChIKeyPSOZHGJQNREKRB-FCXRPNKRSA-N
XLogP0.46
TPSA74.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.16
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-diazopropanoate
CID 12225878
Ethyl 3-iminopropanoate
CID 22749237
Ethoxycarbonylpropio amide
CID 53757951
Ethyl 3-imino-2-methylpropanoate
CID 54550112
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
Ethyl 2-methanimidoyl-3-methylbutanoate
CID 54079362
2-Methylpropyl 2-cyano-3-iminopropanoate
CID 54119748
Propyl 3-iminopropanoate
CID 54416384

Frequently Asked Questions

What is the IUPAC name of ethyl 3-imino-2-methanimidoylpropanoate?
The IUPAC name of ethyl 3-imino-2-methanimidoylpropanoate (CID 123918068) is ethyl 3-imino-2-methanimidoylpropanoate.
What is the SMILES notation for ethyl 3-imino-2-methanimidoylpropanoate?
The canonical SMILES for ethyl 3-imino-2-methanimidoylpropanoate is [H]/N=C/C(/C=N/[H])C(=O)OCC.
What is the InChIKey of ethyl 3-imino-2-methanimidoylpropanoate?
The InChIKey is PSOZHGJQNREKRB-FCXRPNKRSA-N. The full InChI is InChI=1S/C6H10N2O2/c1-2-10-6(9)5(3-7)4-8/h3-5,7-8H,2H2,1H3/b7-3+,8-4+.
What are the key properties of ethyl 3-imino-2-methanimidoylpropanoate?
ethyl 3-imino-2-methanimidoylpropanoate has a molecular weight of 142.16 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-imino-2-methanimidoylpropanoate is sourced from PubChem (CID 123918068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).