1,2-dimethyl-4,5-dihydro-1H-3,2-benzoxazepine

C11H15NO — CID 21419181

IUPAC1,2-dimethyl-4,5-dihydro-1H-3,2-benzoxazepine
SMILESCC1c2ccccc2CCON1C
InChIInChI=1S/C11H15NO/c1-9-11-6-4-3-5-10(11)7-8-13-12(9)2/h3-6,9H,7-8H2,1-2H3
InChIKeyITBCTGWCJNNRRE-UHFFFAOYSA-N
MW177.25 g/mol
LogP2.17
Rot. Bonds

About 1,2-dimethyl-4,5-dihydro-1H-3,2-benzoxazepine

1,2-dimethyl-4,5-dihydro-1H-3,2-benzoxazepine (PubChem CID 21419181) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 1,2-dimethyl-4,5-dihydro-1H-3,2-benzoxazepine.

Molecular Properties

Compound Name1,2-dimethyl-4,5-dihydro-1H-3,2-benzoxazepine
PubChem CID21419181
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name1,2-dimethyl-4,5-dihydro-1H-3,2-benzoxazepine
SMILESCC1c2ccccc2CCON1C
InChIInChI=1S/C11H15NO/c1-9-11-6-4-3-5-10(11)7-8-13-12(9)2/h3-6,9H,7-8H2,1-2H3
InChIKeyITBCTGWCJNNRRE-UHFFFAOYSA-N
XLogP2.17
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4,5-dihydro-1H-3,2-benzoxazepine?
The IUPAC name of 1,2-dimethyl-4,5-dihydro-1H-3,2-benzoxazepine (CID 21419181) is 1,2-dimethyl-4,5-dihydro-1H-3,2-benzoxazepine.
What is the SMILES notation for 1,2-dimethyl-4,5-dihydro-1H-3,2-benzoxazepine?
The canonical SMILES for 1,2-dimethyl-4,5-dihydro-1H-3,2-benzoxazepine is CC1c2ccccc2CCON1C.
What is the InChIKey of 1,2-dimethyl-4,5-dihydro-1H-3,2-benzoxazepine?
The InChIKey is ITBCTGWCJNNRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-9-11-6-4-3-5-10(11)7-8-13-12(9)2/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 1,2-dimethyl-4,5-dihydro-1H-3,2-benzoxazepine?
1,2-dimethyl-4,5-dihydro-1H-3,2-benzoxazepine has a molecular weight of 177.25 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4,5-dihydro-1H-3,2-benzoxazepine is sourced from PubChem (CID 21419181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).