8-chloro-3,3,7-trimethyl-4,5-dihydro-2H-1,5-benzoxazepine

C12H16ClNO — CID 82231201

IUPAC8-chloro-3,3,7-trimethyl-4,5-dihydro-2H-1,5-benzoxazepine
SMILESCc1cc2c(cc1Cl)OCC(C)(C)CN2
InChIInChI=1S/C12H16ClNO/c1-8-4-10-11(5-9(8)13)15-7-12(2,3)6-14-10/h4-5,14H,6-7H2,1-3H3
InChIKeyFMCXLASDTLGPNH-UHFFFAOYSA-N
MW225.72 g/mol
LogP3.48
Rot. Bonds

About 8-chloro-3,3,7-trimethyl-4,5-dihydro-2H-1,5-benzoxazepine

8-chloro-3,3,7-trimethyl-4,5-dihydro-2H-1,5-benzoxazepine (PubChem CID 82231201) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 8-chloro-3,3,7-trimethyl-4,5-dihydro-2H-1,5-benzoxazepine.

Molecular Properties

Compound Name8-chloro-3,3,7-trimethyl-4,5-dihydro-2H-1,5-benzoxazepine
PubChem CID82231201
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name8-chloro-3,3,7-trimethyl-4,5-dihydro-2H-1,5-benzoxazepine
SMILESCc1cc2c(cc1Cl)OCC(C)(C)CN2
InChIInChI=1S/C12H16ClNO/c1-8-4-10-11(5-9(8)13)15-7-12(2,3)6-14-10/h4-5,14H,6-7H2,1-3H3
InChIKeyFMCXLASDTLGPNH-UHFFFAOYSA-N
XLogP3.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3,3,7-trimethyl-4,5-dihydro-2H-1,5-benzoxazepine?
The IUPAC name of 8-chloro-3,3,7-trimethyl-4,5-dihydro-2H-1,5-benzoxazepine (CID 82231201) is 8-chloro-3,3,7-trimethyl-4,5-dihydro-2H-1,5-benzoxazepine.
What is the SMILES notation for 8-chloro-3,3,7-trimethyl-4,5-dihydro-2H-1,5-benzoxazepine?
The canonical SMILES for 8-chloro-3,3,7-trimethyl-4,5-dihydro-2H-1,5-benzoxazepine is Cc1cc2c(cc1Cl)OCC(C)(C)CN2.
What is the InChIKey of 8-chloro-3,3,7-trimethyl-4,5-dihydro-2H-1,5-benzoxazepine?
The InChIKey is FMCXLASDTLGPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-8-4-10-11(5-9(8)13)15-7-12(2,3)6-14-10/h4-5,14H,6-7H2,1-3H3.
What are the key properties of 8-chloro-3,3,7-trimethyl-4,5-dihydro-2H-1,5-benzoxazepine?
8-chloro-3,3,7-trimethyl-4,5-dihydro-2H-1,5-benzoxazepine has a molecular weight of 225.72 g/mol, XLogP of 3.48, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3,3,7-trimethyl-4,5-dihydro-2H-1,5-benzoxazepine is sourced from PubChem (CID 82231201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).