2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride

C10H14ClNO — CID 119031968

IUPAC2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride
SMILESCC1CNCc2ccccc2O1.Cl
InChIInChI=1S/C10H13NO.ClH/c1-8-6-11-7-9-4-2-3-5-10(9)12-8;/h2-5,8,11H,6-7H2,1H3;1H
InChIKeyAWLMGWPMJZCTKD-UHFFFAOYSA-N
MW199.68 g/mol
LogP1.98
Rot. Bonds

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

2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride (PubChem CID 119031968) has the molecular formula C10H14ClNO and a molecular weight of 199.68 g/mol. Its IUPAC name is 2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride.

Molecular Properties

Compound Name2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride
PubChem CID119031968
Molecular FormulaC10H14ClNO
Molecular Weight199.68 g/mol
Exact Mass199.08
IUPAC Name2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride
SMILESCC1CNCc2ccccc2O1.Cl
InChIInChI=1S/C10H13NO.ClH/c1-8-6-11-7-9-4-2-3-5-10(9)12-8;/h2-5,8,11H,6-7H2,1H3;1H
InChIKeyAWLMGWPMJZCTKD-UHFFFAOYSA-N
XLogP1.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.68
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride?
The IUPAC name of 2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride (CID 119031968) is 2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride.
What is the SMILES notation for 2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride?
The canonical SMILES for 2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride is CC1CNCc2ccccc2O1.Cl.
What is the InChIKey of 2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride?
The InChIKey is AWLMGWPMJZCTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO.ClH/c1-8-6-11-7-9-4-2-3-5-10(9)12-8;/h2-5,8,11H,6-7H2,1H3;1H.
What are the key properties of 2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride?
2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride has a molecular weight of 199.68 g/mol, XLogP of 1.98, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride is sourced from PubChem (CID 119031968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).