8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride

C10H12Cl3NO — CID 155821717

IUPAC8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride
SMILESCl.NC1CCCOc2c1ccc(Cl)c2Cl
InChIInChI=1S/C10H11Cl2NO.ClH/c11-7-4-3-6-8(13)2-1-5-14-10(6)9(7)12;/h3-4,8H,1-2,5,13H2;1H
InChIKeyNFJDCTQJHMYFBN-UHFFFAOYSA-N
MW268.57 g/mol
LogP3.59
Rot. Bonds

About 8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride

8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride (PubChem CID 155821717) has the molecular formula C10H12Cl3NO and a molecular weight of 268.57 g/mol. Its IUPAC name is 8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride.

Molecular Properties

Compound Name8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride
PubChem CID155821717
Molecular FormulaC10H12Cl3NO
Molecular Weight268.57 g/mol
Exact Mass267.00
IUPAC Name8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride
SMILESCl.NC1CCCOc2c1ccc(Cl)c2Cl
InChIInChI=1S/C10H11Cl2NO.ClH/c11-7-4-3-6-8(13)2-1-5-14-10(6)9(7)12;/h3-4,8H,1-2,5,13H2;1H
InChIKeyNFJDCTQJHMYFBN-UHFFFAOYSA-N
XLogP3.59
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.57
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride?
The IUPAC name of 8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride (CID 155821717) is 8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride.
What is the SMILES notation for 8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride?
The canonical SMILES for 8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride is Cl.NC1CCCOc2c1ccc(Cl)c2Cl.
What is the InChIKey of 8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride?
The InChIKey is NFJDCTQJHMYFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2NO.ClH/c11-7-4-3-6-8(13)2-1-5-14-10(6)9(7)12;/h3-4,8H,1-2,5,13H2;1H.
What are the key properties of 8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride?
8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride has a molecular weight of 268.57 g/mol, XLogP of 3.59, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine;hydrochloride is sourced from PubChem (CID 155821717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).