5-propan-2-yl-2H-1,4-diazepine

C8H12N2 — CID 91005405

IUPAC5-propan-2-yl-2H-1,4-diazepine
SMILESCC(C)C1=CC=NCC=N1
InChIInChI=1S/C8H12N2/c1-7(2)8-3-4-9-5-6-10-8/h3-4,6-7H,5H2,1-2H3
InChIKeyXLKQNWDSWYPDHK-UHFFFAOYSA-N
MW136.20 g/mol
LogP1.68
Rot. Bonds1

About 5-propan-2-yl-2H-1,4-diazepine

5-propan-2-yl-2H-1,4-diazepine (PubChem CID 91005405) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 5-propan-2-yl-2H-1,4-diazepine.

Molecular Properties

Compound Name5-propan-2-yl-2H-1,4-diazepine
PubChem CID91005405
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name5-propan-2-yl-2H-1,4-diazepine
SMILESCC(C)C1=CC=NCC=N1
InChIInChI=1S/C8H12N2/c1-7(2)8-3-4-9-5-6-10-8/h3-4,6-7H,5H2,1-2H3
InChIKeyXLKQNWDSWYPDHK-UHFFFAOYSA-N
XLogP1.68
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-2H-1,4-diazepine?
The IUPAC name of 5-propan-2-yl-2H-1,4-diazepine (CID 91005405) is 5-propan-2-yl-2H-1,4-diazepine.
What is the SMILES notation for 5-propan-2-yl-2H-1,4-diazepine?
The canonical SMILES for 5-propan-2-yl-2H-1,4-diazepine is CC(C)C1=CC=NCC=N1.
What is the InChIKey of 5-propan-2-yl-2H-1,4-diazepine?
The InChIKey is XLKQNWDSWYPDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2/c1-7(2)8-3-4-9-5-6-10-8/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 5-propan-2-yl-2H-1,4-diazepine?
5-propan-2-yl-2H-1,4-diazepine has a molecular weight of 136.20 g/mol, XLogP of 1.68, 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-2H-1,4-diazepine is sourced from PubChem (CID 91005405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).