5-methyl-6-propan-2-yl-1,4-diazacyclohepta-1,2,4,6-tetraene

C9H12N2 — CID 130250637

IUPAC5-methyl-6-propan-2-yl-1,4-diazacyclohepta-1,2,4,6-tetraene
SMILESCC1=NC=C=NC=C1C(C)C
InChIInChI=1S/C9H12N2/c1-7(2)9-6-10-4-5-11-8(9)3/h5-7H,1-3H3
InChIKeyRBDOQONLWQJEIE-UHFFFAOYSA-N
MW148.21 g/mol
LogP2.18
Rot. Bonds1

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

5-methyl-6-propan-2-yl-1,4-diazacyclohepta-1,2,4,6-tetraene (PubChem CID 130250637) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 5-methyl-6-propan-2-yl-1,4-diazacyclohepta-1,2,4,6-tetraene.

Molecular Properties

Compound Name5-methyl-6-propan-2-yl-1,4-diazacyclohepta-1,2,4,6-tetraene
PubChem CID130250637
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name5-methyl-6-propan-2-yl-1,4-diazacyclohepta-1,2,4,6-tetraene
SMILESCC1=NC=C=NC=C1C(C)C
InChIInChI=1S/C9H12N2/c1-7(2)9-6-10-4-5-11-8(9)3/h5-7H,1-3H3
InChIKeyRBDOQONLWQJEIE-UHFFFAOYSA-N
XLogP2.18
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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-methyl-6-propan-2-yl-1,4-diazacyclohepta-1,2,4,6-tetraene?
The IUPAC name of 5-methyl-6-propan-2-yl-1,4-diazacyclohepta-1,2,4,6-tetraene (CID 130250637) is 5-methyl-6-propan-2-yl-1,4-diazacyclohepta-1,2,4,6-tetraene.
What is the SMILES notation for 5-methyl-6-propan-2-yl-1,4-diazacyclohepta-1,2,4,6-tetraene?
The canonical SMILES for 5-methyl-6-propan-2-yl-1,4-diazacyclohepta-1,2,4,6-tetraene is CC1=NC=C=NC=C1C(C)C.
What is the InChIKey of 5-methyl-6-propan-2-yl-1,4-diazacyclohepta-1,2,4,6-tetraene?
The InChIKey is RBDOQONLWQJEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c1-7(2)9-6-10-4-5-11-8(9)3/h5-7H,1-3H3.
What are the key properties of 5-methyl-6-propan-2-yl-1,4-diazacyclohepta-1,2,4,6-tetraene?
5-methyl-6-propan-2-yl-1,4-diazacyclohepta-1,2,4,6-tetraene has a molecular weight of 148.21 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-propan-2-yl-1,4-diazacyclohepta-1,2,4,6-tetraene is sourced from PubChem (CID 130250637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).