2-isocyanobenzonitrile

C8H4N2 — CID 3873366

IUPAC2-isocyanobenzonitrile
SMILES[C-]#[N+]c1ccccc1C#N
InChIInChI=1S/C8H4N2/c1-10-8-5-3-2-4-7(8)6-9/h2-5H
InChIKeyHTMWQSKIYNDFNU-UHFFFAOYSA-N
MW128.13 g/mol
LogP2.11
Rot. Bonds

About 2-isocyanobenzonitrile

2-isocyanobenzonitrile (PubChem CID 3873366) has the molecular formula C8H4N2 and a molecular weight of 128.13 g/mol. Its IUPAC name is 2-isocyanobenzonitrile.

Molecular Properties

Compound Name2-isocyanobenzonitrile
PubChem CID3873366
Molecular FormulaC8H4N2
Molecular Weight128.13 g/mol
Exact Mass128.04
IUPAC Name2-isocyanobenzonitrile
SMILES[C-]#[N+]c1ccccc1C#N
InChIInChI=1S/C8H4N2/c1-10-8-5-3-2-4-7(8)6-9/h2-5H
InChIKeyHTMWQSKIYNDFNU-UHFFFAOYSA-N
XLogP2.11
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-isocyanobenzonitrile?
The IUPAC name of 2-isocyanobenzonitrile (CID 3873366) is 2-isocyanobenzonitrile.
What is the SMILES notation for 2-isocyanobenzonitrile?
The canonical SMILES for 2-isocyanobenzonitrile is [C-]#[N+]c1ccccc1C#N.
What is the InChIKey of 2-isocyanobenzonitrile?
The InChIKey is HTMWQSKIYNDFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2/c1-10-8-5-3-2-4-7(8)6-9/h2-5H.
What are the key properties of 2-isocyanobenzonitrile?
2-isocyanobenzonitrile has a molecular weight of 128.13 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanobenzonitrile is sourced from PubChem (CID 3873366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).