1,4-diazepin-5-imine

C5H5N3 — CID 22617754

IUPAC1,4-diazepin-5-imine
SMILES[H]/N=c1\ccnccn1
InChIInChI=1S/C5H5N3/c6-5-1-2-7-3-4-8-5/h1-4,6H/b6-5+
InChIKeyXNLNULRSMDBFLA-AATRIKPKSA-N
MW107.12 g/mol
LogP-0.04
Rot. Bonds

About 1,4-diazepin-5-imine

1,4-diazepin-5-imine (PubChem CID 22617754) has the molecular formula C5H5N3 and a molecular weight of 107.12 g/mol. Its IUPAC name is 1,4-diazepin-5-imine.

Molecular Properties

Compound Name1,4-diazepin-5-imine
PubChem CID22617754
Molecular FormulaC5H5N3
Molecular Weight107.12 g/mol
Exact Mass107.05
IUPAC Name1,4-diazepin-5-imine
SMILES[H]/N=c1\ccnccn1
InChIInChI=1S/C5H5N3/c6-5-1-2-7-3-4-8-5/h1-4,6H/b6-5+
InChIKeyXNLNULRSMDBFLA-AATRIKPKSA-N
XLogP-0.04
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.12
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazepin-5-imine?
The IUPAC name of 1,4-diazepin-5-imine (CID 22617754) is 1,4-diazepin-5-imine.
What is the SMILES notation for 1,4-diazepin-5-imine?
The canonical SMILES for 1,4-diazepin-5-imine is [H]/N=c1\ccnccn1.
What is the InChIKey of 1,4-diazepin-5-imine?
The InChIKey is XNLNULRSMDBFLA-AATRIKPKSA-N. The full InChI is InChI=1S/C5H5N3/c6-5-1-2-7-3-4-8-5/h1-4,6H/b6-5+.
What are the key properties of 1,4-diazepin-5-imine?
1,4-diazepin-5-imine has a molecular weight of 107.12 g/mol, XLogP of -0.04, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepin-5-imine is sourced from PubChem (CID 22617754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).