methyl N-methanimidoylpropanimidate

C5H10N2O — CID 167023162

IUPACmethyl N-methanimidoylpropanimidate
SMILES[H]/N=C/N=C(\CC)OC
InChIInChI=1S/C5H10N2O/c1-3-5(8-2)7-4-6/h4,6H,3H2,1-2H3/b6-4+,7-5+
InChIKeyLGVUUGPQUGTIJL-YDFGWWAZSA-N
MW114.15 g/mol
LogP1.05
Rot. Bonds2

About methyl N-methanimidoylpropanimidate

methyl N-methanimidoylpropanimidate (PubChem CID 167023162) has the molecular formula C5H10N2O and a molecular weight of 114.15 g/mol. Its IUPAC name is methyl N-methanimidoylpropanimidate.

Molecular Properties

Compound Namemethyl N-methanimidoylpropanimidate
PubChem CID167023162
Molecular FormulaC5H10N2O
Molecular Weight114.15 g/mol
Exact Mass114.08
IUPAC Namemethyl N-methanimidoylpropanimidate
SMILES[H]/N=C/N=C(\CC)OC
InChIInChI=1S/C5H10N2O/c1-3-5(8-2)7-4-6/h4,6H,3H2,1-2H3/b6-4+,7-5+
InChIKeyLGVUUGPQUGTIJL-YDFGWWAZSA-N
XLogP1.05
TPSA45.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.15
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-methanimidoylpropanimidate?
The IUPAC name of methyl N-methanimidoylpropanimidate (CID 167023162) is methyl N-methanimidoylpropanimidate.
What is the SMILES notation for methyl N-methanimidoylpropanimidate?
The canonical SMILES for methyl N-methanimidoylpropanimidate is [H]/N=C/N=C(\CC)OC.
What is the InChIKey of methyl N-methanimidoylpropanimidate?
The InChIKey is LGVUUGPQUGTIJL-YDFGWWAZSA-N. The full InChI is InChI=1S/C5H10N2O/c1-3-5(8-2)7-4-6/h4,6H,3H2,1-2H3/b6-4+,7-5+.
What are the key properties of methyl N-methanimidoylpropanimidate?
methyl N-methanimidoylpropanimidate has a molecular weight of 114.15 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-methanimidoylpropanimidate is sourced from PubChem (CID 167023162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).