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

C9H10ClNO2 — CID 9167229

IUPAC7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine
SMILESNc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C9H10ClNO2/c10-6-4-8-9(5-7(6)11)13-3-1-2-12-8/h4-5H,1-3,11H2
InChIKeyXUCSCYDXCNOSIK-UHFFFAOYSA-N
MW199.64 g/mol
LogP2.08
Rot. Bonds

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

7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine (PubChem CID 9167229) has the molecular formula C9H10ClNO2 and a molecular weight of 199.64 g/mol. Its IUPAC name is 7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine.

Molecular Properties

Compound Name7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine
PubChem CID9167229
Molecular FormulaC9H10ClNO2
Molecular Weight199.64 g/mol
Exact Mass199.04
IUPAC Name7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine
SMILESNc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C9H10ClNO2/c10-6-4-8-9(5-7(6)11)13-3-1-2-12-8/h4-5H,1-3,11H2
InChIKeyXUCSCYDXCNOSIK-UHFFFAOYSA-N
XLogP2.08
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 52.08
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?
The IUPAC name of 7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine (CID 9167229) is 7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine.
What is the SMILES notation for 7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine?
The canonical SMILES for 7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine is Nc1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of 7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine?
The InChIKey is XUCSCYDXCNOSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2/c10-6-4-8-9(5-7(6)11)13-3-1-2-12-8/h4-5H,1-3,11H2.
What are the key properties of 7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine?
7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-amine has a molecular weight of 199.64 g/mol, XLogP of 2.08, 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 is sourced from PubChem (CID 9167229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).