3-methyl-3,4-dihydro-2,1-benzoxazepine

C10H11NO — CID 123333944

IUPAC3-methyl-3,4-dihydro-2,1-benzoxazepine
SMILESCC1CC=c2ccccc2=NO1
InChIInChI=1S/C10H11NO/c1-8-6-7-9-4-2-3-5-10(9)11-12-8/h2-5,7-8H,6H2,1H3
InChIKeyDHBPLBJAANNNGZ-UHFFFAOYSA-N
MW161.20 g/mol
LogP0.81
Rot. Bonds

About 3-methyl-3,4-dihydro-2,1-benzoxazepine

3-methyl-3,4-dihydro-2,1-benzoxazepine (PubChem CID 123333944) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 3-methyl-3,4-dihydro-2,1-benzoxazepine.

Molecular Properties

Compound Name3-methyl-3,4-dihydro-2,1-benzoxazepine
PubChem CID123333944
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name3-methyl-3,4-dihydro-2,1-benzoxazepine
SMILESCC1CC=c2ccccc2=NO1
InChIInChI=1S/C10H11NO/c1-8-6-7-9-4-2-3-5-10(9)11-12-8/h2-5,7-8H,6H2,1H3
InChIKeyDHBPLBJAANNNGZ-UHFFFAOYSA-N
XLogP0.81
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3,4-dihydro-2,1-benzoxazepine?
The IUPAC name of 3-methyl-3,4-dihydro-2,1-benzoxazepine (CID 123333944) is 3-methyl-3,4-dihydro-2,1-benzoxazepine.
What is the SMILES notation for 3-methyl-3,4-dihydro-2,1-benzoxazepine?
The canonical SMILES for 3-methyl-3,4-dihydro-2,1-benzoxazepine is CC1CC=c2ccccc2=NO1.
What is the InChIKey of 3-methyl-3,4-dihydro-2,1-benzoxazepine?
The InChIKey is DHBPLBJAANNNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c1-8-6-7-9-4-2-3-5-10(9)11-12-8/h2-5,7-8H,6H2,1H3.
What are the key properties of 3-methyl-3,4-dihydro-2,1-benzoxazepine?
3-methyl-3,4-dihydro-2,1-benzoxazepine has a molecular weight of 161.20 g/mol, XLogP of 0.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3,4-dihydro-2,1-benzoxazepine is sourced from PubChem (CID 123333944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).