5-propan-2-yl-1,3-diazacyclohepta-2,4,6,7-tetraene

C8H10N2 — CID 126548681

IUPAC5-propan-2-yl-1,3-diazacyclohepta-2,4,6,7-tetraene
SMILESCC(C)C1=CN=CN=C=C1
InChIInChI=1S/C8H10N2/c1-7(2)8-3-4-9-6-10-5-8/h3,5-7H,1-2H3
InChIKeyKLJCOHCIPWJMDV-UHFFFAOYSA-N
MW134.18 g/mol
LogP1.79
Rot. Bonds1

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

5-propan-2-yl-1,3-diazacyclohepta-2,4,6,7-tetraene (PubChem CID 126548681) has the molecular formula C8H10N2 and a molecular weight of 134.18 g/mol. Its IUPAC name is 5-propan-2-yl-1,3-diazacyclohepta-2,4,6,7-tetraene.

Molecular Properties

Compound Name5-propan-2-yl-1,3-diazacyclohepta-2,4,6,7-tetraene
PubChem CID126548681
Molecular FormulaC8H10N2
Molecular Weight134.18 g/mol
Exact Mass134.08
IUPAC Name5-propan-2-yl-1,3-diazacyclohepta-2,4,6,7-tetraene
SMILESCC(C)C1=CN=CN=C=C1
InChIInChI=1S/C8H10N2/c1-7(2)8-3-4-9-6-10-5-8/h3,5-7H,1-2H3
InChIKeyKLJCOHCIPWJMDV-UHFFFAOYSA-N
XLogP1.79
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-1,3-diazacyclohepta-2,4,6,7-tetraene?
The IUPAC name of 5-propan-2-yl-1,3-diazacyclohepta-2,4,6,7-tetraene (CID 126548681) is 5-propan-2-yl-1,3-diazacyclohepta-2,4,6,7-tetraene.
What is the SMILES notation for 5-propan-2-yl-1,3-diazacyclohepta-2,4,6,7-tetraene?
The canonical SMILES for 5-propan-2-yl-1,3-diazacyclohepta-2,4,6,7-tetraene is CC(C)C1=CN=CN=C=C1.
What is the InChIKey of 5-propan-2-yl-1,3-diazacyclohepta-2,4,6,7-tetraene?
The InChIKey is KLJCOHCIPWJMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2/c1-7(2)8-3-4-9-6-10-5-8/h3,5-7H,1-2H3.
What are the key properties of 5-propan-2-yl-1,3-diazacyclohepta-2,4,6,7-tetraene?
5-propan-2-yl-1,3-diazacyclohepta-2,4,6,7-tetraene has a molecular weight of 134.18 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-1,3-diazacyclohepta-2,4,6,7-tetraene is sourced from PubChem (CID 126548681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).