ethyl N-cyanobenzenecarboximidate

C10H10N2O — CID 12666260

IUPACethyl N-cyanobenzenecarboximidate
SMILESCCO/C(=N\C#N)c1ccccc1
InChIInChI=1S/C10H10N2O/c1-2-13-10(12-8-11)9-6-4-3-5-7-9/h3-7H,2H2,1H3/b12-10-
InChIKeyLYNKYVUBUDZWSG-BENRWUELSA-N
MW174.20 g/mol
LogP1.95
Rot. Bonds2

About ethyl N-cyanobenzenecarboximidate

ethyl N-cyanobenzenecarboximidate (PubChem CID 12666260) has the molecular formula C10H10N2O and a molecular weight of 174.20 g/mol. Its IUPAC name is ethyl N-cyanobenzenecarboximidate.

Molecular Properties

Compound Nameethyl N-cyanobenzenecarboximidate
PubChem CID12666260
Molecular FormulaC10H10N2O
Molecular Weight174.20 g/mol
Exact Mass174.08
IUPAC Nameethyl N-cyanobenzenecarboximidate
SMILESCCO/C(=N\C#N)c1ccccc1
InChIInChI=1S/C10H10N2O/c1-2-13-10(12-8-11)9-6-4-3-5-7-9/h3-7H,2H2,1H3/b12-10-
InChIKeyLYNKYVUBUDZWSG-BENRWUELSA-N
XLogP1.95
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.95
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 ethyl N-cyanobenzenecarboximidate?
The IUPAC name of ethyl N-cyanobenzenecarboximidate (CID 12666260) is ethyl N-cyanobenzenecarboximidate.
What is the SMILES notation for ethyl N-cyanobenzenecarboximidate?
The canonical SMILES for ethyl N-cyanobenzenecarboximidate is CCO/C(=N\C#N)c1ccccc1.
What is the InChIKey of ethyl N-cyanobenzenecarboximidate?
The InChIKey is LYNKYVUBUDZWSG-BENRWUELSA-N. The full InChI is InChI=1S/C10H10N2O/c1-2-13-10(12-8-11)9-6-4-3-5-7-9/h3-7H,2H2,1H3/b12-10-.
What are the key properties of ethyl N-cyanobenzenecarboximidate?
ethyl N-cyanobenzenecarboximidate has a molecular weight of 174.20 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-cyanobenzenecarboximidate is sourced from PubChem (CID 12666260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).