3,6,7,8,9,10-hexahydro-2H-[1,4]dioxino[2,3-h][2]benzazepine;hydrochloride

C12H16ClNO2 — CID 75366040

IUPAC3,6,7,8,9,10-hexahydro-2H-[1,4]dioxino[2,3-h][2]benzazepine;hydrochloride
SMILESCl.c1c2c(cc3c1OCCO3)CNCCC2
InChIInChI=1S/C12H15NO2.ClH/c1-2-9-6-11-12(15-5-4-14-11)7-10(9)8-13-3-1;/h6-7,13H,1-5,8H2;1H
InChIKeyWAZKWBDKDRRBAA-UHFFFAOYSA-N
MW241.72 g/mol
LogP1.92
Rot. Bonds

About 3,6,7,8,9,10-hexahydro-2H-[1,4]dioxino[2,3-h][2]benzazepine;hydrochloride

3,6,7,8,9,10-hexahydro-2H-[1,4]dioxino[2,3-h][2]benzazepine;hydrochloride (PubChem CID 75366040) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 3,6,7,8,9,10-hexahydro-2H-[1,4]dioxino[2,3-h][2]benzazepine;hydrochloride.

Molecular Properties

Compound Name3,6,7,8,9,10-hexahydro-2H-[1,4]dioxino[2,3-h][2]benzazepine;hydrochloride
PubChem CID75366040
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name3,6,7,8,9,10-hexahydro-2H-[1,4]dioxino[2,3-h][2]benzazepine;hydrochloride
SMILESCl.c1c2c(cc3c1OCCO3)CNCCC2
InChIInChI=1S/C12H15NO2.ClH/c1-2-9-6-11-12(15-5-4-14-11)7-10(9)8-13-3-1;/h6-7,13H,1-5,8H2;1H
InChIKeyWAZKWBDKDRRBAA-UHFFFAOYSA-N
XLogP1.92
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,6,7,8,9,10-hexahydro-2H-[1,4]dioxino[2,3-h][2]benzazepine;hydrochloride?
The IUPAC name of 3,6,7,8,9,10-hexahydro-2H-[1,4]dioxino[2,3-h][2]benzazepine;hydrochloride (CID 75366040) is 3,6,7,8,9,10-hexahydro-2H-[1,4]dioxino[2,3-h][2]benzazepine;hydrochloride.
What is the SMILES notation for 3,6,7,8,9,10-hexahydro-2H-[1,4]dioxino[2,3-h][2]benzazepine;hydrochloride?
The canonical SMILES for 3,6,7,8,9,10-hexahydro-2H-[1,4]dioxino[2,3-h][2]benzazepine;hydrochloride is Cl.c1c2c(cc3c1OCCO3)CNCCC2.
What is the InChIKey of 3,6,7,8,9,10-hexahydro-2H-[1,4]dioxino[2,3-h][2]benzazepine;hydrochloride?
The InChIKey is WAZKWBDKDRRBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2.ClH/c1-2-9-6-11-12(15-5-4-14-11)7-10(9)8-13-3-1;/h6-7,13H,1-5,8H2;1H.
What are the key properties of 3,6,7,8,9,10-hexahydro-2H-[1,4]dioxino[2,3-h][2]benzazepine;hydrochloride?
3,6,7,8,9,10-hexahydro-2H-[1,4]dioxino[2,3-h][2]benzazepine;hydrochloride has a molecular weight of 241.72 g/mol, XLogP of 1.92, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,7,8,9,10-hexahydro-2H-[1,4]dioxino[2,3-h][2]benzazepine;hydrochloride is sourced from PubChem (CID 75366040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).