5-butyl-1,3-diazacyclohepta-2,4,6,7-tetraene

C9H12N2 — CID 123835850

IUPAC5-butyl-1,3-diazacyclohepta-2,4,6,7-tetraene
SMILESCCCCC1=CN=CN=C=C1
InChIInChI=1S/C9H12N2/c1-2-3-4-9-5-6-10-8-11-7-9/h5,7-8H,2-4H2,1H3
InChIKeyGKIOXPMNBHKRIT-UHFFFAOYSA-N
MW148.21 g/mol
LogP2.33
Rot. Bonds3

About 5-butyl-1,3-diazacyclohepta-2,4,6,7-tetraene

5-butyl-1,3-diazacyclohepta-2,4,6,7-tetraene (PubChem CID 123835850) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 5-butyl-1,3-diazacyclohepta-2,4,6,7-tetraene.

Molecular Properties

Compound Name5-butyl-1,3-diazacyclohepta-2,4,6,7-tetraene
PubChem CID123835850
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name5-butyl-1,3-diazacyclohepta-2,4,6,7-tetraene
SMILESCCCCC1=CN=CN=C=C1
InChIInChI=1S/C9H12N2/c1-2-3-4-9-5-6-10-8-11-7-9/h5,7-8H,2-4H2,1H3
InChIKeyGKIOXPMNBHKRIT-UHFFFAOYSA-N
XLogP2.33
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-1,3-diazacyclohepta-2,4,6,7-tetraene?
The IUPAC name of 5-butyl-1,3-diazacyclohepta-2,4,6,7-tetraene (CID 123835850) is 5-butyl-1,3-diazacyclohepta-2,4,6,7-tetraene.
What is the SMILES notation for 5-butyl-1,3-diazacyclohepta-2,4,6,7-tetraene?
The canonical SMILES for 5-butyl-1,3-diazacyclohepta-2,4,6,7-tetraene is CCCCC1=CN=CN=C=C1.
What is the InChIKey of 5-butyl-1,3-diazacyclohepta-2,4,6,7-tetraene?
The InChIKey is GKIOXPMNBHKRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c1-2-3-4-9-5-6-10-8-11-7-9/h5,7-8H,2-4H2,1H3.
What are the key properties of 5-butyl-1,3-diazacyclohepta-2,4,6,7-tetraene?
5-butyl-1,3-diazacyclohepta-2,4,6,7-tetraene has a molecular weight of 148.21 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1,3-diazacyclohepta-2,4,6,7-tetraene is sourced from PubChem (CID 123835850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).