9-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride

C9H11Cl2NO — CID 155970611

IUPAC9-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride
SMILESCl.Clc1cccc2c1OCCNC2
InChIInChI=1S/C9H10ClNO.ClH/c10-8-3-1-2-7-6-11-4-5-12-9(7)8;/h1-3,11H,4-6H2;1H
InChIKeySGMSSJCLSMTOQO-UHFFFAOYSA-N
MW220.10 g/mol
LogP2.24
Rot. Bonds

About 9-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride

9-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride (PubChem CID 155970611) has the molecular formula C9H11Cl2NO and a molecular weight of 220.10 g/mol. Its IUPAC name is 9-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride.

Molecular Properties

Compound Name9-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride
PubChem CID155970611
Molecular FormulaC9H11Cl2NO
Molecular Weight220.10 g/mol
Exact Mass219.02
IUPAC Name9-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride
SMILESCl.Clc1cccc2c1OCCNC2
InChIInChI=1S/C9H10ClNO.ClH/c10-8-3-1-2-7-6-11-4-5-12-9(7)8;/h1-3,11H,4-6H2;1H
InChIKeySGMSSJCLSMTOQO-UHFFFAOYSA-N
XLogP2.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.10
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride?
The IUPAC name of 9-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride (CID 155970611) is 9-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride.
What is the SMILES notation for 9-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride?
The canonical SMILES for 9-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride is Cl.Clc1cccc2c1OCCNC2.
What is the InChIKey of 9-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride?
The InChIKey is SGMSSJCLSMTOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO.ClH/c10-8-3-1-2-7-6-11-4-5-12-9(7)8;/h1-3,11H,4-6H2;1H.
What are the key properties of 9-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride?
9-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride has a molecular weight of 220.10 g/mol, XLogP of 2.24, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride is sourced from PubChem (CID 155970611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).