methyl 3-iminobutanimidate

C5H10N2O — CID 57013146

IUPACmethyl 3-iminobutanimidate
SMILES[H]/N=C(/C/C(C)=N/[H])OC
InChIInChI=1S/C5H10N2O/c1-4(6)3-5(7)8-2/h6-7H,3H2,1-2H3/b6-4+,7-5-
InChIKeyYGQOFDUAFWERBL-GUBXDBFYSA-N
MW114.15 g/mol
LogP1.04
Rot. Bonds2

About methyl 3-iminobutanimidate

methyl 3-iminobutanimidate (PubChem CID 57013146) has the molecular formula C5H10N2O and a molecular weight of 114.15 g/mol. Its IUPAC name is methyl 3-iminobutanimidate.

Molecular Properties

Compound Namemethyl 3-iminobutanimidate
PubChem CID57013146
Molecular FormulaC5H10N2O
Molecular Weight114.15 g/mol
Exact Mass114.08
IUPAC Namemethyl 3-iminobutanimidate
SMILES[H]/N=C(/C/C(C)=N/[H])OC
InChIInChI=1S/C5H10N2O/c1-4(6)3-5(7)8-2/h6-7H,3H2,1-2H3/b6-4+,7-5-
InChIKeyYGQOFDUAFWERBL-GUBXDBFYSA-N
XLogP1.04
TPSA56.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.15
LogP ≤ 51.04
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-iminobutanimidate?
The IUPAC name of methyl 3-iminobutanimidate (CID 57013146) is methyl 3-iminobutanimidate.
What is the SMILES notation for methyl 3-iminobutanimidate?
The canonical SMILES for methyl 3-iminobutanimidate is [H]/N=C(/C/C(C)=N/[H])OC.
What is the InChIKey of methyl 3-iminobutanimidate?
The InChIKey is YGQOFDUAFWERBL-GUBXDBFYSA-N. The full InChI is InChI=1S/C5H10N2O/c1-4(6)3-5(7)8-2/h6-7H,3H2,1-2H3/b6-4+,7-5-.
What are the key properties of methyl 3-iminobutanimidate?
methyl 3-iminobutanimidate has a molecular weight of 114.15 g/mol, XLogP of 1.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-iminobutanimidate is sourced from PubChem (CID 57013146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).