4-ethyl-1H-azepine-2,6-diol

C8H11NO2 — CID 174947380

IUPAC4-ethyl-1H-azepine-2,6-diol
SMILESCCC1=CC(O)=CNC(O)=C1
InChIInChI=1S/C8H11NO2/c1-2-6-3-7(10)5-9-8(11)4-6/h3-5,9-11H,2H2,1H3
InChIKeyPTIUFDJGVCVDGB-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.72
Rot. Bonds1

About 4-ethyl-1H-azepine-2,6-diol

4-ethyl-1H-azepine-2,6-diol (PubChem CID 174947380) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 4-ethyl-1H-azepine-2,6-diol.

Molecular Properties

Compound Name4-ethyl-1H-azepine-2,6-diol
PubChem CID174947380
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name4-ethyl-1H-azepine-2,6-diol
SMILESCCC1=CC(O)=CNC(O)=C1
InChIInChI=1S/C8H11NO2/c1-2-6-3-7(10)5-9-8(11)4-6/h3-5,9-11H,2H2,1H3
InChIKeyPTIUFDJGVCVDGB-UHFFFAOYSA-N
XLogP1.72
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-ethyl-1H-azepine-2,6-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1H-azepine-2,6-diol?
The IUPAC name of 4-ethyl-1H-azepine-2,6-diol (CID 174947380) is 4-ethyl-1H-azepine-2,6-diol.
What is the SMILES notation for 4-ethyl-1H-azepine-2,6-diol?
The canonical SMILES for 4-ethyl-1H-azepine-2,6-diol is CCC1=CC(O)=CNC(O)=C1.
What is the InChIKey of 4-ethyl-1H-azepine-2,6-diol?
The InChIKey is PTIUFDJGVCVDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-2-6-3-7(10)5-9-8(11)4-6/h3-5,9-11H,2H2,1H3.
What are the key properties of 4-ethyl-1H-azepine-2,6-diol?
4-ethyl-1H-azepine-2,6-diol has a molecular weight of 153.18 g/mol, XLogP of 1.72, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1H-azepine-2,6-diol is sourced from PubChem (CID 174947380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).