1,3-diazacyclohepta-1,2-diene

C5H8N2 — CID 148554346

IUPAC1,3-diazacyclohepta-1,2-diene
SMILESC1=NCCCCN=1
InChIInChI=1S/C5H8N2/c1-2-4-7-5-6-3-1/h1-4H2
InChIKeyMTTOITFLYBKPDL-UHFFFAOYSA-N
MW96.13 g/mol
LogP0.95
Rot. Bonds

About 1,3-diazacyclohepta-1,2-diene

1,3-diazacyclohepta-1,2-diene (PubChem CID 148554346) has the molecular formula C5H8N2 and a molecular weight of 96.13 g/mol. Its IUPAC name is 1,3-diazacyclohepta-1,2-diene.

Molecular Properties

Compound Name1,3-diazacyclohepta-1,2-diene
PubChem CID148554346
Molecular FormulaC5H8N2
Molecular Weight96.13 g/mol
Exact Mass96.07
IUPAC Name1,3-diazacyclohepta-1,2-diene
SMILESC1=NCCCCN=1
InChIInChI=1S/C5H8N2/c1-2-4-7-5-6-3-1/h1-4H2
InChIKeyMTTOITFLYBKPDL-UHFFFAOYSA-N
XLogP0.95
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.13
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-diazacyclohepta-1,2-diene?
The IUPAC name of 1,3-diazacyclohepta-1,2-diene (CID 148554346) is 1,3-diazacyclohepta-1,2-diene.
What is the SMILES notation for 1,3-diazacyclohepta-1,2-diene?
The canonical SMILES for 1,3-diazacyclohepta-1,2-diene is C1=NCCCCN=1.
What is the InChIKey of 1,3-diazacyclohepta-1,2-diene?
The InChIKey is MTTOITFLYBKPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2/c1-2-4-7-5-6-3-1/h1-4H2.
What are the key properties of 1,3-diazacyclohepta-1,2-diene?
1,3-diazacyclohepta-1,2-diene has a molecular weight of 96.13 g/mol, XLogP of 0.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diazacyclohepta-1,2-diene is sourced from PubChem (CID 148554346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).