2-ethanimidoylbenzonitrile

C9H8N2 — CID 166811885

IUPAC2-ethanimidoylbenzonitrile
SMILES[H]/N=C(\C)c1ccccc1C#N
InChIInChI=1S/C9H8N2/c1-7(11)9-5-3-2-4-8(9)6-10/h2-5,11H,1H3/b11-7+
InChIKeyWOMVMRJQKGWOLL-YRNVUSSQSA-N
MW144.18 g/mol
LogP1.95
Rot. Bonds1

About 2-ethanimidoylbenzonitrile

2-ethanimidoylbenzonitrile (PubChem CID 166811885) has the molecular formula C9H8N2 and a molecular weight of 144.18 g/mol. Its IUPAC name is 2-ethanimidoylbenzonitrile.

Molecular Properties

Compound Name2-ethanimidoylbenzonitrile
PubChem CID166811885
Molecular FormulaC9H8N2
Molecular Weight144.18 g/mol
Exact Mass144.07
IUPAC Name2-ethanimidoylbenzonitrile
SMILES[H]/N=C(\C)c1ccccc1C#N
InChIInChI=1S/C9H8N2/c1-7(11)9-5-3-2-4-8(9)6-10/h2-5,11H,1H3/b11-7+
InChIKeyWOMVMRJQKGWOLL-YRNVUSSQSA-N
XLogP1.95
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.18
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethanimidoylbenzonitrile?
The IUPAC name of 2-ethanimidoylbenzonitrile (CID 166811885) is 2-ethanimidoylbenzonitrile.
What is the SMILES notation for 2-ethanimidoylbenzonitrile?
The canonical SMILES for 2-ethanimidoylbenzonitrile is [H]/N=C(\C)c1ccccc1C#N.
What is the InChIKey of 2-ethanimidoylbenzonitrile?
The InChIKey is WOMVMRJQKGWOLL-YRNVUSSQSA-N. The full InChI is InChI=1S/C9H8N2/c1-7(11)9-5-3-2-4-8(9)6-10/h2-5,11H,1H3/b11-7+.
What are the key properties of 2-ethanimidoylbenzonitrile?
2-ethanimidoylbenzonitrile has a molecular weight of 144.18 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethanimidoylbenzonitrile is sourced from PubChem (CID 166811885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).