diazepine-1-carbonitrile

C6H5N3 — CID 22364309

IUPACdiazepine-1-carbonitrile
SMILESN#CN1C=CC=CC=N1
InChIInChI=1S/C6H5N3/c7-6-9-5-3-1-2-4-8-9/h1-5H
InChIKeyIOAPUNMZBZGMTN-UHFFFAOYSA-N
MW119.13 g/mol
LogP0.84
Rot. Bonds

About diazepine-1-carbonitrile

diazepine-1-carbonitrile (PubChem CID 22364309) has the molecular formula C6H5N3 and a molecular weight of 119.13 g/mol. Its IUPAC name is diazepine-1-carbonitrile.

Molecular Properties

Compound Namediazepine-1-carbonitrile
PubChem CID22364309
Molecular FormulaC6H5N3
Molecular Weight119.13 g/mol
Exact Mass119.05
IUPAC Namediazepine-1-carbonitrile
SMILESN#CN1C=CC=CC=N1
InChIInChI=1S/C6H5N3/c7-6-9-5-3-1-2-4-8-9/h1-5H
InChIKeyIOAPUNMZBZGMTN-UHFFFAOYSA-N
XLogP0.84
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.13
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diazepine-1-carbonitrile?
The IUPAC name of diazepine-1-carbonitrile (CID 22364309) is diazepine-1-carbonitrile.
What is the SMILES notation for diazepine-1-carbonitrile?
The canonical SMILES for diazepine-1-carbonitrile is N#CN1C=CC=CC=N1.
What is the InChIKey of diazepine-1-carbonitrile?
The InChIKey is IOAPUNMZBZGMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3/c7-6-9-5-3-1-2-4-8-9/h1-5H.
What are the key properties of diazepine-1-carbonitrile?
diazepine-1-carbonitrile has a molecular weight of 119.13 g/mol, XLogP of 0.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diazepine-1-carbonitrile is sourced from PubChem (CID 22364309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).