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

C9H12N2 — CID 139436620

IUPAC2-(2-methylpropyl)-1,4-diazacyclohepta-2,4,5,7-tetraene
SMILESCC(C)CC1=CN=C=CC=N1
InChIInChI=1S/C9H12N2/c1-8(2)6-9-7-10-4-3-5-11-9/h3,5,7-8H,6H2,1-2H3
InChIKeyUPKCWMNIGISMDI-UHFFFAOYSA-N
MW148.21 g/mol
LogP2.18
Rot. Bonds2

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

2-(2-methylpropyl)-1,4-diazacyclohepta-2,4,5,7-tetraene (PubChem CID 139436620) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1,4-diazacyclohepta-2,4,5,7-tetraene.

Molecular Properties

Compound Name2-(2-methylpropyl)-1,4-diazacyclohepta-2,4,5,7-tetraene
PubChem CID139436620
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name2-(2-methylpropyl)-1,4-diazacyclohepta-2,4,5,7-tetraene
SMILESCC(C)CC1=CN=C=CC=N1
InChIInChI=1S/C9H12N2/c1-8(2)6-9-7-10-4-3-5-11-9/h3,5,7-8H,6H2,1-2H3
InChIKeyUPKCWMNIGISMDI-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

(Z)-4-(4-methylpent-1-en-2-ylimino)but-2-en-2-amine
CID 89170044
(7S)-7-methyl-7,8-dihydro-6H-pyrido[3,2-b]azepine
CID 90153623
N-[(Z)-3-methyl-2-(methylideneamino)but-1-enyl]ethanimine
CID 118566069
2-Propan-2-yl-1,4-diazacyclohepta-2,4,5,7-tetraene
CID 123963713
2,5-Di(propan-2-yl)-1,4-diazacyclohepta-2,4,6,7-tetraene
CID 126657785
2-Tert-butyl-1,4-diazacyclohepta-2,4,5,7-tetraene
CID 126684762
2-Propan-2-yl-1,4-diazacyclohepta-2,4,6,7-tetraene
CID 126724093
2-Propan-2-yl-1,4-diazacyclohepta-2,3,5,7-tetraene
CID 129103329
2-butan-2-yl-4H-azepine
CID 129171157
N-[(Z)-2-(ethylideneamino)-4-methylpent-1-enyl]prop-2-en-1-imine
CID 132035565
2-Ethyl-1,4-diazacyclohepta-2,4,5,7-tetraene
CID 132062414
(Z)-N-(3-methylpent-1-en-2-yl)but-2-en-1-imine
CID 135298540

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-1,4-diazacyclohepta-2,4,5,7-tetraene?
The IUPAC name of 2-(2-methylpropyl)-1,4-diazacyclohepta-2,4,5,7-tetraene (CID 139436620) is 2-(2-methylpropyl)-1,4-diazacyclohepta-2,4,5,7-tetraene.
What is the SMILES notation for 2-(2-methylpropyl)-1,4-diazacyclohepta-2,4,5,7-tetraene?
The canonical SMILES for 2-(2-methylpropyl)-1,4-diazacyclohepta-2,4,5,7-tetraene is CC(C)CC1=CN=C=CC=N1.
What is the InChIKey of 2-(2-methylpropyl)-1,4-diazacyclohepta-2,4,5,7-tetraene?
The InChIKey is UPKCWMNIGISMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c1-8(2)6-9-7-10-4-3-5-11-9/h3,5,7-8H,6H2,1-2H3.
What are the key properties of 2-(2-methylpropyl)-1,4-diazacyclohepta-2,4,5,7-tetraene?
2-(2-methylpropyl)-1,4-diazacyclohepta-2,4,5,7-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 2-(2-methylpropyl)-1,4-diazacyclohepta-2,4,5,7-tetraene is sourced from PubChem (CID 139436620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).