7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine;hydrochloride

C9H11Cl2NO2 — CID 43810489

IUPAC7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine;hydrochloride
SMILESCl.Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C9H10ClNO2.ClH/c10-6-4-8-9(5-7(6)11)13-3-1-2-12-8;/h4-5H,1-3,11H2;1H
InChIKeyDLRLKUOINAWJKO-UHFFFAOYSA-N
MW236.10 g/mol
LogP2.51
Rot. Bonds

About 7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine;hydrochloride

7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine;hydrochloride (PubChem CID 43810489) has the molecular formula C9H11Cl2NO2 and a molecular weight of 236.10 g/mol. Its IUPAC name is 7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine;hydrochloride.

Molecular Properties

Compound Name7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine;hydrochloride
PubChem CID43810489
Molecular FormulaC9H11Cl2NO2
Molecular Weight236.10 g/mol
Exact Mass235.02
IUPAC Name7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine;hydrochloride
SMILESCl.Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C9H10ClNO2.ClH/c10-6-4-8-9(5-7(6)11)13-3-1-2-12-8;/h4-5H,1-3,11H2;1H
InChIKeyDLRLKUOINAWJKO-UHFFFAOYSA-N
XLogP2.51
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.10
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine;hydrochloride?
The IUPAC name of 7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine;hydrochloride (CID 43810489) is 7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine;hydrochloride.
What is the SMILES notation for 7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine;hydrochloride?
The canonical SMILES for 7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine;hydrochloride is Cl.Nc1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of 7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine;hydrochloride?
The InChIKey is DLRLKUOINAWJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2.ClH/c10-6-4-8-9(5-7(6)11)13-3-1-2-12-8;/h4-5H,1-3,11H2;1H.
What are the key properties of 7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine;hydrochloride?
7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine;hydrochloride has a molecular weight of 236.10 g/mol, XLogP of 2.51, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine;hydrochloride is sourced from PubChem (CID 43810489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).