azepine-2,4-diimine

C6H7N3 — CID 151609983

IUPACazepine-2,4-diimine
SMILES[H]/N=C1\C=CC=N/C(=N\[H])C1
InChIInChI=1S/C6H7N3/c7-5-2-1-3-9-6(8)4-5/h1-3,7-8H,4H2/b7-5+,8-6-
InChIKeyQMHCNKPBFMEOSD-YMBWGVAGSA-N
MW121.14 g/mol
LogP1.01
Rot. Bonds

About azepine-2,4-diimine

azepine-2,4-diimine (PubChem CID 151609983) has the molecular formula C6H7N3 and a molecular weight of 121.14 g/mol. Its IUPAC name is azepine-2,4-diimine.

Molecular Properties

Compound Nameazepine-2,4-diimine
PubChem CID151609983
Molecular FormulaC6H7N3
Molecular Weight121.14 g/mol
Exact Mass121.06
IUPAC Nameazepine-2,4-diimine
SMILES[H]/N=C1\C=CC=N/C(=N\[H])C1
InChIInChI=1S/C6H7N3/c7-5-2-1-3-9-6(8)4-5/h1-3,7-8H,4H2/b7-5+,8-6-
InChIKeyQMHCNKPBFMEOSD-YMBWGVAGSA-N
XLogP1.01
TPSA60.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 51.01
H-Bond Donors ≤ 52
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 azepine-2,4-diimine?
The IUPAC name of azepine-2,4-diimine (CID 151609983) is azepine-2,4-diimine.
What is the SMILES notation for azepine-2,4-diimine?
The canonical SMILES for azepine-2,4-diimine is [H]/N=C1\C=CC=N/C(=N\[H])C1.
What is the InChIKey of azepine-2,4-diimine?
The InChIKey is QMHCNKPBFMEOSD-YMBWGVAGSA-N. The full InChI is InChI=1S/C6H7N3/c7-5-2-1-3-9-6(8)4-5/h1-3,7-8H,4H2/b7-5+,8-6-.
What are the key properties of azepine-2,4-diimine?
azepine-2,4-diimine has a molecular weight of 121.14 g/mol, XLogP of 1.01, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepine-2,4-diimine is sourced from PubChem (CID 151609983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).