2-propan-2-yl-5H-1,3-diazepine

C8H12N2 — CID 166114906

IUPAC2-propan-2-yl-5H-1,3-diazepine
SMILESCC(C)C1=NC=CCC=N1
InChIInChI=1S/C8H12N2/c1-7(2)8-9-5-3-4-6-10-8/h3,5-7H,4H2,1-2H3
InChIKeyWCKXTTMNPIXAIL-UHFFFAOYSA-N
MW136.20 g/mol
LogP2.03
Rot. Bonds1

About 2-propan-2-yl-5H-1,3-diazepine

2-propan-2-yl-5H-1,3-diazepine (PubChem CID 166114906) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 2-propan-2-yl-5H-1,3-diazepine.

Molecular Properties

Compound Name2-propan-2-yl-5H-1,3-diazepine
PubChem CID166114906
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name2-propan-2-yl-5H-1,3-diazepine
SMILESCC(C)C1=NC=CCC=N1
InChIInChI=1S/C8H12N2/c1-7(2)8-9-5-3-4-6-10-8/h3,5-7H,4H2,1-2H3
InChIKeyWCKXTTMNPIXAIL-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-5H-1,3-diazepine?
The IUPAC name of 2-propan-2-yl-5H-1,3-diazepine (CID 166114906) is 2-propan-2-yl-5H-1,3-diazepine.
What is the SMILES notation for 2-propan-2-yl-5H-1,3-diazepine?
The canonical SMILES for 2-propan-2-yl-5H-1,3-diazepine is CC(C)C1=NC=CCC=N1.
What is the InChIKey of 2-propan-2-yl-5H-1,3-diazepine?
The InChIKey is WCKXTTMNPIXAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2/c1-7(2)8-9-5-3-4-6-10-8/h3,5-7H,4H2,1-2H3.
What are the key properties of 2-propan-2-yl-5H-1,3-diazepine?
2-propan-2-yl-5H-1,3-diazepine has a molecular weight of 136.20 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-5H-1,3-diazepine is sourced from PubChem (CID 166114906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).