isocyanobenzene

C7H5N — CID 13606

IUPACisocyanobenzene
SMILES[C-]#[N+]c1ccccc1
InChIInChI=1S/C7H5N/c1-8-7-5-3-2-4-6-7/h2-6H
InChIKeyRCIBIGQXGCBBCT-UHFFFAOYSA-N
MW103.12 g/mol
LogP2.24
Rot. Bonds

About isocyanobenzene

isocyanobenzene (PubChem CID 13606) has the molecular formula C7H5N and a molecular weight of 103.12 g/mol. Its IUPAC name is isocyanobenzene.

Molecular Properties

Compound Nameisocyanobenzene
PubChem CID13606
Molecular FormulaC7H5N
Molecular Weight103.12 g/mol
Exact Mass103.04
IUPAC Nameisocyanobenzene
SMILES[C-]#[N+]c1ccccc1
InChIInChI=1S/C7H5N/c1-8-7-5-3-2-4-6-7/h2-6H
InChIKeyRCIBIGQXGCBBCT-UHFFFAOYSA-N
XLogP2.24
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.12
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 isocyanobenzene?
The IUPAC name of isocyanobenzene (CID 13606) is isocyanobenzene.
What is the SMILES notation for isocyanobenzene?
The canonical SMILES for isocyanobenzene is [C-]#[N+]c1ccccc1.
What is the InChIKey of isocyanobenzene?
The InChIKey is RCIBIGQXGCBBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N/c1-8-7-5-3-2-4-6-7/h2-6H.
What are the key properties of isocyanobenzene?
isocyanobenzene has a molecular weight of 103.12 g/mol, XLogP of 2.24, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanobenzene is sourced from PubChem (CID 13606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).