3,7-diazabicyclo[4.1.0]hepta-1(6),2,4-triene

C5H4N2 — CID 139787035

IUPAC3,7-diazabicyclo[4.1.0]hepta-1(6),2,4-triene
SMILESc1cc2c(cn1)N2
InChIInChI=1S/C5H4N2/c1-2-6-3-5-4(1)7-5/h1-3,7H
InChIKeyHQQLMOGBCKWVLB-UHFFFAOYSA-N
MW92.10 g/mol
LogP1.14
Rot. Bonds

About 3,7-diazabicyclo[4.1.0]hepta-1(6),2,4-triene

3,7-diazabicyclo[4.1.0]hepta-1(6),2,4-triene (PubChem CID 139787035) has the molecular formula C5H4N2 and a molecular weight of 92.10 g/mol. Its IUPAC name is 3,7-diazabicyclo[4.1.0]hepta-1(6),2,4-triene.

Molecular Properties

Compound Name3,7-diazabicyclo[4.1.0]hepta-1(6),2,4-triene
PubChem CID139787035
Molecular FormulaC5H4N2
Molecular Weight92.10 g/mol
Exact Mass92.04
IUPAC Name3,7-diazabicyclo[4.1.0]hepta-1(6),2,4-triene
SMILESc1cc2c(cn1)N2
InChIInChI=1S/C5H4N2/c1-2-6-3-5-4(1)7-5/h1-3,7H
InChIKeyHQQLMOGBCKWVLB-UHFFFAOYSA-N
XLogP1.14
TPSA34.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50092.10
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7-diazabicyclo[4.1.0]hepta-1(6),2,4-triene?
The IUPAC name of 3,7-diazabicyclo[4.1.0]hepta-1(6),2,4-triene (CID 139787035) is 3,7-diazabicyclo[4.1.0]hepta-1(6),2,4-triene.
What is the SMILES notation for 3,7-diazabicyclo[4.1.0]hepta-1(6),2,4-triene?
The canonical SMILES for 3,7-diazabicyclo[4.1.0]hepta-1(6),2,4-triene is c1cc2c(cn1)N2.
What is the InChIKey of 3,7-diazabicyclo[4.1.0]hepta-1(6),2,4-triene?
The InChIKey is HQQLMOGBCKWVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2/c1-2-6-3-5-4(1)7-5/h1-3,7H.
What are the key properties of 3,7-diazabicyclo[4.1.0]hepta-1(6),2,4-triene?
3,7-diazabicyclo[4.1.0]hepta-1(6),2,4-triene has a molecular weight of 92.10 g/mol, XLogP of 1.14, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diazabicyclo[4.1.0]hepta-1(6),2,4-triene is sourced from PubChem (CID 139787035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).