4H-azepine-4,6-diamine

C6H9N3 — CID 131972389

IUPAC4H-azepine-4,6-diamine
SMILESNC1=CC(N)C=CN=C1
InChIInChI=1S/C6H9N3/c7-5-1-2-9-4-6(8)3-5/h1-5H,7-8H2
InChIKeyWXKUDLWWMBKRFC-UHFFFAOYSA-N
MW123.16 g/mol
LogP-0.25
Rot. Bonds

About 4H-azepine-4,6-diamine

4H-azepine-4,6-diamine (PubChem CID 131972389) has the molecular formula C6H9N3 and a molecular weight of 123.16 g/mol. Its IUPAC name is 4H-azepine-4,6-diamine.

Molecular Properties

Compound Name4H-azepine-4,6-diamine
PubChem CID131972389
Molecular FormulaC6H9N3
Molecular Weight123.16 g/mol
Exact Mass123.08
IUPAC Name4H-azepine-4,6-diamine
SMILESNC1=CC(N)C=CN=C1
InChIInChI=1S/C6H9N3/c7-5-1-2-9-4-6(8)3-5/h1-5H,7-8H2
InChIKeyWXKUDLWWMBKRFC-UHFFFAOYSA-N
XLogP-0.25
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.16
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4H-azepine-4,6-diamine?
The IUPAC name of 4H-azepine-4,6-diamine (CID 131972389) is 4H-azepine-4,6-diamine.
What is the SMILES notation for 4H-azepine-4,6-diamine?
The canonical SMILES for 4H-azepine-4,6-diamine is NC1=CC(N)C=CN=C1.
What is the InChIKey of 4H-azepine-4,6-diamine?
The InChIKey is WXKUDLWWMBKRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3/c7-5-1-2-9-4-6(8)3-5/h1-5H,7-8H2.
What are the key properties of 4H-azepine-4,6-diamine?
4H-azepine-4,6-diamine has a molecular weight of 123.16 g/mol, XLogP of -0.25, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-azepine-4,6-diamine is sourced from PubChem (CID 131972389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).