methyl 3-(ethylideneamino)-3-iminopropanoate

C6H10N2O2 — CID 171805140

IUPACmethyl 3-(ethylideneamino)-3-iminopropanoate
SMILES[H]/N=C(CC(=O)OC)\N=C\C
InChIInChI=1S/C6H10N2O2/c1-3-8-5(7)4-6(9)10-2/h3,7H,4H2,1-2H3/b7-5-,8-3+
InChIKeyVFXRYBDMIUWBGJ-CNFNMQBTSA-N
MW142.16 g/mol
LogP0.62
Rot. Bonds2

About methyl 3-(ethylideneamino)-3-iminopropanoate

methyl 3-(ethylideneamino)-3-iminopropanoate (PubChem CID 171805140) has the molecular formula C6H10N2O2 and a molecular weight of 142.16 g/mol. Its IUPAC name is methyl 3-(ethylideneamino)-3-iminopropanoate.

Molecular Properties

Compound Namemethyl 3-(ethylideneamino)-3-iminopropanoate
PubChem CID171805140
Molecular FormulaC6H10N2O2
Molecular Weight142.16 g/mol
Exact Mass142.07
IUPAC Namemethyl 3-(ethylideneamino)-3-iminopropanoate
SMILES[H]/N=C(CC(=O)OC)\N=C\C
InChIInChI=1S/C6H10N2O2/c1-3-8-5(7)4-6(9)10-2/h3,7H,4H2,1-2H3/b7-5-,8-3+
InChIKeyVFXRYBDMIUWBGJ-CNFNMQBTSA-N
XLogP0.62
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.16
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-amino-3-ethyliminopropanoate
CID 14050989
Methyl 3-amino-3-methyliminopropanoate
CID 53906015
Methyl 3-amino-3-propyliminopropanoate
CID 53922408
Methyl 3-amino-3-ethyliminopropanoate
CID 54193429
Methyl 3-amino-3-ethyliminopropanoate;hydrochloride
CID 88615986
Methyl 3-amino-3-propyliminopropanoate;hydrochloride
CID 88616028
Ethyl 3-amino-3-imino-2-methanimidoylpropanoate
CID 123284994
Ethyl 3-amino-3-imino-2-(methyliminomethyl)propanoate
CID 123631312
Ethyl 3-(aminomethylideneamino)-3-ethyliminopropanoate
CID 143456098
Methyl 3-imino-3-(methylideneamino)propanoate
CID 143720865
Methyl acetate;1-propylideneguanidine
CID 160381848

Frequently Asked Questions

What is the IUPAC name of methyl 3-(ethylideneamino)-3-iminopropanoate?
The IUPAC name of methyl 3-(ethylideneamino)-3-iminopropanoate (CID 171805140) is methyl 3-(ethylideneamino)-3-iminopropanoate.
What is the SMILES notation for methyl 3-(ethylideneamino)-3-iminopropanoate?
The canonical SMILES for methyl 3-(ethylideneamino)-3-iminopropanoate is [H]/N=C(CC(=O)OC)\N=C\C.
What is the InChIKey of methyl 3-(ethylideneamino)-3-iminopropanoate?
The InChIKey is VFXRYBDMIUWBGJ-CNFNMQBTSA-N. The full InChI is InChI=1S/C6H10N2O2/c1-3-8-5(7)4-6(9)10-2/h3,7H,4H2,1-2H3/b7-5-,8-3+.
What are the key properties of methyl 3-(ethylideneamino)-3-iminopropanoate?
methyl 3-(ethylideneamino)-3-iminopropanoate has a molecular weight of 142.16 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(ethylideneamino)-3-iminopropanoate is sourced from PubChem (CID 171805140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).