1-ethyl-2,5,6,7-tetrahydro-1,4-diazepine

C7H14N2 — CID 59531476

IUPAC1-ethyl-2,5,6,7-tetrahydro-1,4-diazepine
SMILESCCN1CC=NCCC1
InChIInChI=1S/C7H14N2/c1-2-9-6-3-4-8-5-7-9/h5H,2-4,6-7H2,1H3
InChIKeyKMQSRIOEIIHCSB-UHFFFAOYSA-N
MW126.20 g/mol
LogP0.78
Rot. Bonds1

About 1-ethyl-2,5,6,7-tetrahydro-1,4-diazepine

1-ethyl-2,5,6,7-tetrahydro-1,4-diazepine (PubChem CID 59531476) has the molecular formula C7H14N2 and a molecular weight of 126.20 g/mol. Its IUPAC name is 1-ethyl-2,5,6,7-tetrahydro-1,4-diazepine.

Molecular Properties

Compound Name1-ethyl-2,5,6,7-tetrahydro-1,4-diazepine
PubChem CID59531476
Molecular FormulaC7H14N2
Molecular Weight126.20 g/mol
Exact Mass126.12
IUPAC Name1-ethyl-2,5,6,7-tetrahydro-1,4-diazepine
SMILESCCN1CC=NCCC1
InChIInChI=1S/C7H14N2/c1-2-9-6-3-4-8-5-7-9/h5H,2-4,6-7H2,1H3
InChIKeyKMQSRIOEIIHCSB-UHFFFAOYSA-N
XLogP0.78
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,5,6,7-tetrahydro-1,4-diazepine?
The IUPAC name of 1-ethyl-2,5,6,7-tetrahydro-1,4-diazepine (CID 59531476) is 1-ethyl-2,5,6,7-tetrahydro-1,4-diazepine.
What is the SMILES notation for 1-ethyl-2,5,6,7-tetrahydro-1,4-diazepine?
The canonical SMILES for 1-ethyl-2,5,6,7-tetrahydro-1,4-diazepine is CCN1CC=NCCC1.
What is the InChIKey of 1-ethyl-2,5,6,7-tetrahydro-1,4-diazepine?
The InChIKey is KMQSRIOEIIHCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2/c1-2-9-6-3-4-8-5-7-9/h5H,2-4,6-7H2,1H3.
What are the key properties of 1-ethyl-2,5,6,7-tetrahydro-1,4-diazepine?
1-ethyl-2,5,6,7-tetrahydro-1,4-diazepine has a molecular weight of 126.20 g/mol, XLogP of 0.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,5,6,7-tetrahydro-1,4-diazepine is sourced from PubChem (CID 59531476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).