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

C9H12N2 — CID 134242989

IUPAC5-butan-2-yl-1,3-diazacyclohepta-2,4,6,7-tetraene
SMILESCCC(C)C1=CN=CN=C=C1
InChIInChI=1S/C9H12N2/c1-3-8(2)9-4-5-10-7-11-6-9/h4,6-8H,3H2,1-2H3
InChIKeyQEQAJPGVOWTNRH-UHFFFAOYSA-N
MW148.21 g/mol
LogP2.18
Rot. Bonds2

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

5-butan-2-yl-1,3-diazacyclohepta-2,4,6,7-tetraene (PubChem CID 134242989) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 5-butan-2-yl-1,3-diazacyclohepta-2,4,6,7-tetraene.

Molecular Properties

Compound Name5-butan-2-yl-1,3-diazacyclohepta-2,4,6,7-tetraene
PubChem CID134242989
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name5-butan-2-yl-1,3-diazacyclohepta-2,4,6,7-tetraene
SMILESCCC(C)C1=CN=CN=C=C1
InChIInChI=1S/C9H12N2/c1-3-8(2)9-4-5-10-7-11-6-9/h4,6-8H,3H2,1-2H3
InChIKeyQEQAJPGVOWTNRH-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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Related Compounds

5-Butyl-1,3-diazacyclohepta-2,4,6,7-tetraene
CID 123835850
5-Propan-2-yl-1,3-diazacyclohepta-2,4,6,7-tetraene
CID 126548681
5-Tert-butyl-1,3-diazacyclohepta-2,4,6,7-tetraene
CID 126626244
5-Ethyl-1,3-diazacyclohepta-2,4,6,7-tetraene
CID 138630854
5-(2-Methylpropyl)-1,3-diazacyclohepta-2,4,6,7-tetraene
CID 167165339

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-1,3-diazacyclohepta-2,4,6,7-tetraene?
The IUPAC name of 5-butan-2-yl-1,3-diazacyclohepta-2,4,6,7-tetraene (CID 134242989) is 5-butan-2-yl-1,3-diazacyclohepta-2,4,6,7-tetraene.
What is the SMILES notation for 5-butan-2-yl-1,3-diazacyclohepta-2,4,6,7-tetraene?
The canonical SMILES for 5-butan-2-yl-1,3-diazacyclohepta-2,4,6,7-tetraene is CCC(C)C1=CN=CN=C=C1.
What is the InChIKey of 5-butan-2-yl-1,3-diazacyclohepta-2,4,6,7-tetraene?
The InChIKey is QEQAJPGVOWTNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c1-3-8(2)9-4-5-10-7-11-6-9/h4,6-8H,3H2,1-2H3.
What are the key properties of 5-butan-2-yl-1,3-diazacyclohepta-2,4,6,7-tetraene?
5-butan-2-yl-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-butan-2-yl-1,3-diazacyclohepta-2,4,6,7-tetraene is sourced from PubChem (CID 134242989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).