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

C9H12ClNO — CID 21419188

IUPAC1,2,4,5-tetrahydro-3,2-benzoxazepine;hydrochloride
SMILESCl.c1ccc2c(c1)CCONC2
InChIInChI=1S/C9H11NO.ClH/c1-2-4-9-7-10-11-6-5-8(9)3-1;/h1-4,10H,5-7H2;1H
InChIKeyMCCLVADXRSJOKW-UHFFFAOYSA-N
MW185.65 g/mol
LogP1.69
Rot. Bonds

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

1,2,4,5-tetrahydro-3,2-benzoxazepine;hydrochloride (PubChem CID 21419188) has the molecular formula C9H12ClNO and a molecular weight of 185.65 g/mol. Its IUPAC name is 1,2,4,5-tetrahydro-3,2-benzoxazepine;hydrochloride.

Molecular Properties

Compound Name1,2,4,5-tetrahydro-3,2-benzoxazepine;hydrochloride
PubChem CID21419188
Molecular FormulaC9H12ClNO
Molecular Weight185.65 g/mol
Exact Mass185.06
IUPAC Name1,2,4,5-tetrahydro-3,2-benzoxazepine;hydrochloride
SMILESCl.c1ccc2c(c1)CCONC2
InChIInChI=1S/C9H11NO.ClH/c1-2-4-9-7-10-11-6-5-8(9)3-1;/h1-4,10H,5-7H2;1H
InChIKeyMCCLVADXRSJOKW-UHFFFAOYSA-N
XLogP1.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.65
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-dihydro-1H-2,3-benzoxazine hydrochloride
CID 119031183
1,3,4,5-Tetrahydro-2,3-benzoxazepine
CID 21533329
2-[2-(Aminomethyl)phenyl]ethanol
CID 10920695
1-(2-methylphenyl)-N-phenylmethoxymethanamine
CID 15741274
1-Methyl-1,2,4,5-tetrahydro-3,2-benzoxazepine
CID 21419172
1,2-Dimethyl-1,2,4,5-tetrahydro-3,2-benzoxazepine
CID 21419181
4,5-dihydro-1H-3,2-benzoxazepine-2-carbonyl chloride
CID 21419182
2-Butyl-1-methyl-1,2,4,5-tetrahydro-3,2-benzoxazepine
CID 21419184
1,2,4,5-Tetrahydro-3,2-benzoxazepine
CID 21419189
1,3,4,5-Tetrahydro-2,3-benzoxazepine;hydrochloride
CID 21533328
2-methyl-4,5-dihydro-1H-3,2-benzoxazepine
CID 21823165
1-(2-methylphenyl)-N-(3-phenylprop-1-en-2-yloxy)methanamine
CID 54282105

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrahydro-3,2-benzoxazepine;hydrochloride?
The IUPAC name of 1,2,4,5-tetrahydro-3,2-benzoxazepine;hydrochloride (CID 21419188) is 1,2,4,5-tetrahydro-3,2-benzoxazepine;hydrochloride.
What is the SMILES notation for 1,2,4,5-tetrahydro-3,2-benzoxazepine;hydrochloride?
The canonical SMILES for 1,2,4,5-tetrahydro-3,2-benzoxazepine;hydrochloride is Cl.c1ccc2c(c1)CCONC2.
What is the InChIKey of 1,2,4,5-tetrahydro-3,2-benzoxazepine;hydrochloride?
The InChIKey is MCCLVADXRSJOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO.ClH/c1-2-4-9-7-10-11-6-5-8(9)3-1;/h1-4,10H,5-7H2;1H.
What are the key properties of 1,2,4,5-tetrahydro-3,2-benzoxazepine;hydrochloride?
1,2,4,5-tetrahydro-3,2-benzoxazepine;hydrochloride has a molecular weight of 185.65 g/mol, XLogP of 1.69, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrahydro-3,2-benzoxazepine;hydrochloride is sourced from PubChem (CID 21419188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).