methyl N-cyano-4-methylbenzenecarboximidate

C10H10N2O — CID 13090220

IUPACmethyl N-cyano-4-methylbenzenecarboximidate
SMILESCO/C(=N\C#N)c1ccc(C)cc1
InChIInChI=1S/C10H10N2O/c1-8-3-5-9(6-4-8)10(13-2)12-7-11/h3-6H,1-2H3/b12-10-
InChIKeyUNDAGRAMEIZWFC-BENRWUELSA-N
MW174.20 g/mol
LogP1.87
Rot. Bonds1

About methyl N-cyano-4-methylbenzenecarboximidate

methyl N-cyano-4-methylbenzenecarboximidate (PubChem CID 13090220) has the molecular formula C10H10N2O and a molecular weight of 174.20 g/mol. Its IUPAC name is methyl N-cyano-4-methylbenzenecarboximidate.

Molecular Properties

Compound Namemethyl N-cyano-4-methylbenzenecarboximidate
PubChem CID13090220
Molecular FormulaC10H10N2O
Molecular Weight174.20 g/mol
Exact Mass174.08
IUPAC Namemethyl N-cyano-4-methylbenzenecarboximidate
SMILESCO/C(=N\C#N)c1ccc(C)cc1
InChIInChI=1S/C10H10N2O/c1-8-3-5-9(6-4-8)10(13-2)12-7-11/h3-6H,1-2H3/b12-10-
InChIKeyUNDAGRAMEIZWFC-BENRWUELSA-N
XLogP1.87
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.87
H-Bond Donors ≤ 50
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-cyano-4-methylbenzenecarboximidate?
The IUPAC name of methyl N-cyano-4-methylbenzenecarboximidate (CID 13090220) is methyl N-cyano-4-methylbenzenecarboximidate.
What is the SMILES notation for methyl N-cyano-4-methylbenzenecarboximidate?
The canonical SMILES for methyl N-cyano-4-methylbenzenecarboximidate is CO/C(=N\C#N)c1ccc(C)cc1.
What is the InChIKey of methyl N-cyano-4-methylbenzenecarboximidate?
The InChIKey is UNDAGRAMEIZWFC-BENRWUELSA-N. The full InChI is InChI=1S/C10H10N2O/c1-8-3-5-9(6-4-8)10(13-2)12-7-11/h3-6H,1-2H3/b12-10-.
What are the key properties of methyl N-cyano-4-methylbenzenecarboximidate?
methyl N-cyano-4-methylbenzenecarboximidate has a molecular weight of 174.20 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-4-methylbenzenecarboximidate is sourced from PubChem (CID 13090220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).