methyl 4-(cyanomethylimino)butanoate

C7H10N2O2 — CID 135043655

IUPACmethyl 4-(cyanomethylimino)butanoate
SMILESCOC(=O)CC/C=N/CC#N
InChIInChI=1S/C7H10N2O2/c1-11-7(10)3-2-5-9-6-4-8/h5H,2-3,6H2,1H3/b9-5+
InChIKeyFWHUWBRLEDOPPR-WEVVVXLNSA-N
MW154.17 g/mol
LogP0.53
Rot. Bonds4

About methyl 4-(cyanomethylimino)butanoate

methyl 4-(cyanomethylimino)butanoate (PubChem CID 135043655) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is methyl 4-(cyanomethylimino)butanoate.

Molecular Properties

Compound Namemethyl 4-(cyanomethylimino)butanoate
PubChem CID135043655
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC Namemethyl 4-(cyanomethylimino)butanoate
SMILESCOC(=O)CC/C=N/CC#N
InChIInChI=1S/C7H10N2O2/c1-11-7(10)3-2-5-9-6-4-8/h5H,2-3,6H2,1H3/b9-5+
InChIKeyFWHUWBRLEDOPPR-WEVVVXLNSA-N
XLogP0.53
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-diazobutanoate
CID 14760193
Methyl 3-ethyliminopropanoate
CID 7054794
Methyl 3-(cyanomethylimino)butanoate
CID 53660361
4-Ethyliminobutanoate
CID 59730618
Methyl 3-methyliminopropanoate
CID 91044359
Methyl 3-methylimino-2-(methyliminomethyl)propanoate
CID 176483605
CID 177559246
CID 177559246

Frequently Asked Questions

What is the IUPAC name of methyl 4-(cyanomethylimino)butanoate?
The IUPAC name of methyl 4-(cyanomethylimino)butanoate (CID 135043655) is methyl 4-(cyanomethylimino)butanoate.
What is the SMILES notation for methyl 4-(cyanomethylimino)butanoate?
The canonical SMILES for methyl 4-(cyanomethylimino)butanoate is COC(=O)CC/C=N/CC#N.
What is the InChIKey of methyl 4-(cyanomethylimino)butanoate?
The InChIKey is FWHUWBRLEDOPPR-WEVVVXLNSA-N. The full InChI is InChI=1S/C7H10N2O2/c1-11-7(10)3-2-5-9-6-4-8/h5H,2-3,6H2,1H3/b9-5+.
What are the key properties of methyl 4-(cyanomethylimino)butanoate?
methyl 4-(cyanomethylimino)butanoate has a molecular weight of 154.17 g/mol, XLogP of 0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(cyanomethylimino)butanoate is sourced from PubChem (CID 135043655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).