methyl N'-cyanocarbamimidate

C3H5N3O — CID 15646036

IUPACmethyl N'-cyanocarbamimidate
SMILESCO/C(N)=N\C#N
InChIInChI=1S/C3H5N3O/c1-7-3(5)6-2-4/h1H3,(H2,5,6)
InChIKeyMOTITSOPBIRXOH-UHFFFAOYSA-N
MW99.09 g/mol
LogP-0.57
Rot. Bonds

About methyl N'-cyanocarbamimidate

methyl N'-cyanocarbamimidate (PubChem CID 15646036) has the molecular formula C3H5N3O and a molecular weight of 99.09 g/mol. Its IUPAC name is methyl N'-cyanocarbamimidate.

Molecular Properties

Compound Namemethyl N'-cyanocarbamimidate
PubChem CID15646036
Molecular FormulaC3H5N3O
Molecular Weight99.09 g/mol
Exact Mass99.04
IUPAC Namemethyl N'-cyanocarbamimidate
SMILESCO/C(N)=N\C#N
InChIInChI=1S/C3H5N3O/c1-7-3(5)6-2-4/h1H3,(H2,5,6)
InChIKeyMOTITSOPBIRXOH-UHFFFAOYSA-N
XLogP-0.57
TPSA71.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.09
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'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'-cyanocarbamimidate?
The IUPAC name of methyl N'-cyanocarbamimidate (CID 15646036) is methyl N'-cyanocarbamimidate.
What is the SMILES notation for methyl N'-cyanocarbamimidate?
The canonical SMILES for methyl N'-cyanocarbamimidate is CO/C(N)=N\C#N.
What is the InChIKey of methyl N'-cyanocarbamimidate?
The InChIKey is MOTITSOPBIRXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N3O/c1-7-3(5)6-2-4/h1H3,(H2,5,6).
What are the key properties of methyl N'-cyanocarbamimidate?
methyl N'-cyanocarbamimidate has a molecular weight of 99.09 g/mol, XLogP of -0.57, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-cyanocarbamimidate is sourced from PubChem (CID 15646036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).