5-(2-methylpropyl)-1,3-diazacyclohepta-2,4,6,7-tetraene

C9H12N2 — CID 167165339

IUPAC5-(2-methylpropyl)-1,3-diazacyclohepta-2,4,6,7-tetraene
SMILESCC(C)CC1=CN=CN=C=C1
InChIInChI=1S/C9H12N2/c1-8(2)5-9-3-4-10-7-11-6-9/h3,6-8H,5H2,1-2H3
InChIKeyQIHYWJREOQHOHM-UHFFFAOYSA-N
MW148.21 g/mol
LogP2.18
Rot. Bonds2

About 5-(2-methylpropyl)-1,3-diazacyclohepta-2,4,6,7-tetraene

5-(2-methylpropyl)-1,3-diazacyclohepta-2,4,6,7-tetraene (PubChem CID 167165339) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 5-(2-methylpropyl)-1,3-diazacyclohepta-2,4,6,7-tetraene.

Molecular Properties

Compound Name5-(2-methylpropyl)-1,3-diazacyclohepta-2,4,6,7-tetraene
PubChem CID167165339
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name5-(2-methylpropyl)-1,3-diazacyclohepta-2,4,6,7-tetraene
SMILESCC(C)CC1=CN=CN=C=C1
InChIInChI=1S/C9H12N2/c1-8(2)5-9-3-4-10-7-11-6-9/h3,6-8H,5H2,1-2H3
InChIKeyQIHYWJREOQHOHM-UHFFFAOYSA-N
XLogP2.18
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-1,3-diazacyclohepta-2,4,6,7-tetraene?
The IUPAC name of 5-(2-methylpropyl)-1,3-diazacyclohepta-2,4,6,7-tetraene (CID 167165339) is 5-(2-methylpropyl)-1,3-diazacyclohepta-2,4,6,7-tetraene.
What is the SMILES notation for 5-(2-methylpropyl)-1,3-diazacyclohepta-2,4,6,7-tetraene?
The canonical SMILES for 5-(2-methylpropyl)-1,3-diazacyclohepta-2,4,6,7-tetraene is CC(C)CC1=CN=CN=C=C1.
What is the InChIKey of 5-(2-methylpropyl)-1,3-diazacyclohepta-2,4,6,7-tetraene?
The InChIKey is QIHYWJREOQHOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c1-8(2)5-9-3-4-10-7-11-6-9/h3,6-8H,5H2,1-2H3.
What are the key properties of 5-(2-methylpropyl)-1,3-diazacyclohepta-2,4,6,7-tetraene?
5-(2-methylpropyl)-1,3-diazacyclohepta-2,4,6,7-tetraene has a molecular weight of 148.21 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-1,3-diazacyclohepta-2,4,6,7-tetraene is sourced from PubChem (CID 167165339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).