methyl 3-imino-3-(methylideneamino)propanoate

C5H8N2O2 — CID 143720865

IUPACmethyl 3-imino-3-(methylideneamino)propanoate
SMILES[H]/N=C(/CC(=O)OC)N=C
InChIInChI=1S/C5H8N2O2/c1-7-4(6)3-5(8)9-2/h6H,1,3H2,2H3/b6-4-
InChIKeyVDBOGALCBSLIPV-XQRVVYSFSA-N
MW128.13 g/mol
LogP0.23
Rot. Bonds2

About methyl 3-imino-3-(methylideneamino)propanoate

methyl 3-imino-3-(methylideneamino)propanoate (PubChem CID 143720865) has the molecular formula C5H8N2O2 and a molecular weight of 128.13 g/mol. Its IUPAC name is methyl 3-imino-3-(methylideneamino)propanoate.

Molecular Properties

Compound Namemethyl 3-imino-3-(methylideneamino)propanoate
PubChem CID143720865
Molecular FormulaC5H8N2O2
Molecular Weight128.13 g/mol
Exact Mass128.06
IUPAC Namemethyl 3-imino-3-(methylideneamino)propanoate
SMILES[H]/N=C(/CC(=O)OC)N=C
InChIInChI=1S/C5H8N2O2/c1-7-4(6)3-5(8)9-2/h6H,1,3H2,2H3/b6-4-
InChIKeyVDBOGALCBSLIPV-XQRVVYSFSA-N
XLogP0.23
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.23
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

Methyl carbamimidoyl acetate
CID 12716915
(1-Amino-3-methoxy-3-oxopropylidene)azanium chloride
CID 135078595
Methyl 2-Amidinoacetate Hydrochloride
CID 19988776
Ethyl 3-imino-3-(methylamino)propanoate
CID 20567865
Methyl 3-amino-3-methyliminopropanoate
CID 53906015
Methyl 3-amino-3-propyliminopropanoate
CID 53922408
Methyl 3-amino-3-ethyliminopropanoate
CID 54193429
Propyl 3-amino-3-methyliminopropanoate
CID 54275313
Methyl 3-amino-3-ethyliminopropanoate;hydrochloride
CID 88615986
Methyl 3-amino-3-methyliminopropanoate;hydrochloride
CID 88616016
Methyl 3-amino-3-propyliminopropanoate;hydrochloride
CID 88616028
Ethyl 3-amino-3-imino-2-(methyliminomethyl)propanoate
CID 123631312

Frequently Asked Questions

What is the IUPAC name of methyl 3-imino-3-(methylideneamino)propanoate?
The IUPAC name of methyl 3-imino-3-(methylideneamino)propanoate (CID 143720865) is methyl 3-imino-3-(methylideneamino)propanoate.
What is the SMILES notation for methyl 3-imino-3-(methylideneamino)propanoate?
The canonical SMILES for methyl 3-imino-3-(methylideneamino)propanoate is [H]/N=C(/CC(=O)OC)N=C.
What is the InChIKey of methyl 3-imino-3-(methylideneamino)propanoate?
The InChIKey is VDBOGALCBSLIPV-XQRVVYSFSA-N. The full InChI is InChI=1S/C5H8N2O2/c1-7-4(6)3-5(8)9-2/h6H,1,3H2,2H3/b6-4-.
What are the key properties of methyl 3-imino-3-(methylideneamino)propanoate?
methyl 3-imino-3-(methylideneamino)propanoate has a molecular weight of 128.13 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-imino-3-(methylideneamino)propanoate is sourced from PubChem (CID 143720865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).