methyl acetate;methyl N-cyanoethanimidate

C7H12N2O3 — CID 54262899

IUPACmethyl acetate;methyl N-cyanoethanimidate
SMILESCO/C(C)=N/C#N.COC(C)=O
InChIInChI=1S/C4H6N2O.C3H6O2/c1-4(7-2)6-3-5;1-3(4)5-2/h1-2H3;1-2H3/b6-4+;
InChIKeyRETFGQDHEPXMJI-CVDVRWGVSA-N
MW172.18 g/mol
LogP0.71
Rot. Bonds

About methyl acetate;methyl N-cyanoethanimidate

methyl acetate;methyl N-cyanoethanimidate (PubChem CID 54262899) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl acetate;methyl N-cyanoethanimidate.

Molecular Properties

Compound Namemethyl acetate;methyl N-cyanoethanimidate
PubChem CID54262899
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Namemethyl acetate;methyl N-cyanoethanimidate
SMILESCO/C(C)=N/C#N.COC(C)=O
InChIInChI=1S/C4H6N2O.C3H6O2/c1-4(7-2)6-3-5;1-3(4)5-2/h1-2H3;1-2H3/b6-4+;
InChIKeyRETFGQDHEPXMJI-CVDVRWGVSA-N
XLogP0.71
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze methyl acetate;methyl N-cyanoethanimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl acetate;methyl N-cyanoethanimidate?
The IUPAC name of methyl acetate;methyl N-cyanoethanimidate (CID 54262899) is methyl acetate;methyl N-cyanoethanimidate.
What is the SMILES notation for methyl acetate;methyl N-cyanoethanimidate?
The canonical SMILES for methyl acetate;methyl N-cyanoethanimidate is CO/C(C)=N/C#N.COC(C)=O.
What is the InChIKey of methyl acetate;methyl N-cyanoethanimidate?
The InChIKey is RETFGQDHEPXMJI-CVDVRWGVSA-N. The full InChI is InChI=1S/C4H6N2O.C3H6O2/c1-4(7-2)6-3-5;1-3(4)5-2/h1-2H3;1-2H3/b6-4+;.
What are the key properties of methyl acetate;methyl N-cyanoethanimidate?
methyl acetate;methyl N-cyanoethanimidate has a molecular weight of 172.18 g/mol, XLogP of 0.71, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl acetate;methyl N-cyanoethanimidate is sourced from PubChem (CID 54262899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).