7-propyl-4H-1,3-diazepine

C8H12N2 — CID 126714167

IUPAC7-propyl-4H-1,3-diazepine
SMILESCCCC1=NC=NCC=C1
InChIInChI=1S/C8H12N2/c1-2-4-8-5-3-6-9-7-10-8/h3,5,7H,2,4,6H2,1H3
InChIKeyMTFCDOOZQJLWKC-UHFFFAOYSA-N
MW136.20 g/mol
LogP1.83
Rot. Bonds2

About 7-propyl-4H-1,3-diazepine

7-propyl-4H-1,3-diazepine (PubChem CID 126714167) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 7-propyl-4H-1,3-diazepine.

Molecular Properties

Compound Name7-propyl-4H-1,3-diazepine
PubChem CID126714167
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name7-propyl-4H-1,3-diazepine
SMILESCCCC1=NC=NCC=C1
InChIInChI=1S/C8H12N2/c1-2-4-8-5-3-6-9-7-10-8/h3,5,7H,2,4,6H2,1H3
InChIKeyMTFCDOOZQJLWKC-UHFFFAOYSA-N
XLogP1.83
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-propyl-4H-1,3-diazepine?
The IUPAC name of 7-propyl-4H-1,3-diazepine (CID 126714167) is 7-propyl-4H-1,3-diazepine.
What is the SMILES notation for 7-propyl-4H-1,3-diazepine?
The canonical SMILES for 7-propyl-4H-1,3-diazepine is CCCC1=NC=NCC=C1.
What is the InChIKey of 7-propyl-4H-1,3-diazepine?
The InChIKey is MTFCDOOZQJLWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2/c1-2-4-8-5-3-6-9-7-10-8/h3,5,7H,2,4,6H2,1H3.
What are the key properties of 7-propyl-4H-1,3-diazepine?
7-propyl-4H-1,3-diazepine has a molecular weight of 136.20 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propyl-4H-1,3-diazepine is sourced from PubChem (CID 126714167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).