4-ethyl-4,5-dihydroazepin-3-imine

C8H12N2 — CID 123614959

IUPAC4-ethyl-4,5-dihydroazepin-3-imine
SMILES[H]/N=C1\C=NC=CCC1CC
InChIInChI=1S/C8H12N2/c1-2-7-4-3-5-10-6-8(7)9/h3,5-7,9H,2,4H2,1H3/b9-8+
InChIKeyJOSPBVZLHNXHFH-CMDGGOBGSA-N
MW136.20 g/mol
LogP2.02
Rot. Bonds1

About 4-ethyl-4,5-dihydroazepin-3-imine

4-ethyl-4,5-dihydroazepin-3-imine (PubChem CID 123614959) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 4-ethyl-4,5-dihydroazepin-3-imine.

Molecular Properties

Compound Name4-ethyl-4,5-dihydroazepin-3-imine
PubChem CID123614959
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name4-ethyl-4,5-dihydroazepin-3-imine
SMILES[H]/N=C1\C=NC=CCC1CC
InChIInChI=1S/C8H12N2/c1-2-7-4-3-5-10-6-8(7)9/h3,5-7,9H,2,4H2,1H3/b9-8+
InChIKeyJOSPBVZLHNXHFH-CMDGGOBGSA-N
XLogP2.02
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4,5-dihydroazepin-3-imine?
The IUPAC name of 4-ethyl-4,5-dihydroazepin-3-imine (CID 123614959) is 4-ethyl-4,5-dihydroazepin-3-imine.
What is the SMILES notation for 4-ethyl-4,5-dihydroazepin-3-imine?
The canonical SMILES for 4-ethyl-4,5-dihydroazepin-3-imine is [H]/N=C1\C=NC=CCC1CC.
What is the InChIKey of 4-ethyl-4,5-dihydroazepin-3-imine?
The InChIKey is JOSPBVZLHNXHFH-CMDGGOBGSA-N. The full InChI is InChI=1S/C8H12N2/c1-2-7-4-3-5-10-6-8(7)9/h3,5-7,9H,2,4H2,1H3/b9-8+.
What are the key properties of 4-ethyl-4,5-dihydroazepin-3-imine?
4-ethyl-4,5-dihydroazepin-3-imine has a molecular weight of 136.20 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4,5-dihydroazepin-3-imine is sourced from PubChem (CID 123614959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).