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

C10H13NO — CID 101113946

IUPAC3-methyl-1,2,3,5-tetrahydro-4,1-benzoxazepine
SMILESCC1CNc2ccccc2CO1
InChIInChI=1S/C10H13NO/c1-8-6-11-10-5-3-2-4-9(10)7-12-8/h2-5,8,11H,6-7H2,1H3
InChIKeySJUMTWYPLSVQSC-UHFFFAOYSA-N
MW163.22 g/mol
LogP2.02
Rot. Bonds

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

3-methyl-1,2,3,5-tetrahydro-4,1-benzoxazepine (PubChem CID 101113946) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 3-methyl-1,2,3,5-tetrahydro-4,1-benzoxazepine.

Molecular Properties

Compound Name3-methyl-1,2,3,5-tetrahydro-4,1-benzoxazepine
PubChem CID101113946
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name3-methyl-1,2,3,5-tetrahydro-4,1-benzoxazepine
SMILESCC1CNc2ccccc2CO1
InChIInChI=1S/C10H13NO/c1-8-6-11-10-5-3-2-4-9(10)7-12-8/h2-5,8,11H,6-7H2,1H3
InChIKeySJUMTWYPLSVQSC-UHFFFAOYSA-N
XLogP2.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,2,3,5-tetrahydro-4,1-benzoxazepine?
The IUPAC name of 3-methyl-1,2,3,5-tetrahydro-4,1-benzoxazepine (CID 101113946) is 3-methyl-1,2,3,5-tetrahydro-4,1-benzoxazepine.
What is the SMILES notation for 3-methyl-1,2,3,5-tetrahydro-4,1-benzoxazepine?
The canonical SMILES for 3-methyl-1,2,3,5-tetrahydro-4,1-benzoxazepine is CC1CNc2ccccc2CO1.
What is the InChIKey of 3-methyl-1,2,3,5-tetrahydro-4,1-benzoxazepine?
The InChIKey is SJUMTWYPLSVQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-8-6-11-10-5-3-2-4-9(10)7-12-8/h2-5,8,11H,6-7H2,1H3.
What are the key properties of 3-methyl-1,2,3,5-tetrahydro-4,1-benzoxazepine?
3-methyl-1,2,3,5-tetrahydro-4,1-benzoxazepine has a molecular weight of 163.22 g/mol, XLogP of 2.02, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2,3,5-tetrahydro-4,1-benzoxazepine is sourced from PubChem (CID 101113946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).