7-chloro-6,8-dimethyl-2,3,4,5-tetrahydro-1,5-benzoxazepine

C11H14ClNO — CID 79017954

IUPAC7-chloro-6,8-dimethyl-2,3,4,5-tetrahydro-1,5-benzoxazepine
SMILESCc1cc2c(c(C)c1Cl)NCCCO2
InChIInChI=1S/C11H14ClNO/c1-7-6-9-11(8(2)10(7)12)13-4-3-5-14-9/h6,13H,3-5H2,1-2H3
InChIKeyREMCVOBZDPOABK-UHFFFAOYSA-N
MW211.69 g/mol
LogP3.15
Rot. Bonds

About 7-chloro-6,8-dimethyl-2,3,4,5-tetrahydro-1,5-benzoxazepine

7-chloro-6,8-dimethyl-2,3,4,5-tetrahydro-1,5-benzoxazepine (PubChem CID 79017954) has the molecular formula C11H14ClNO and a molecular weight of 211.69 g/mol. Its IUPAC name is 7-chloro-6,8-dimethyl-2,3,4,5-tetrahydro-1,5-benzoxazepine.

Molecular Properties

Compound Name7-chloro-6,8-dimethyl-2,3,4,5-tetrahydro-1,5-benzoxazepine
PubChem CID79017954
Molecular FormulaC11H14ClNO
Molecular Weight211.69 g/mol
Exact Mass211.08
IUPAC Name7-chloro-6,8-dimethyl-2,3,4,5-tetrahydro-1,5-benzoxazepine
SMILESCc1cc2c(c(C)c1Cl)NCCCO2
InChIInChI=1S/C11H14ClNO/c1-7-6-9-11(8(2)10(7)12)13-4-3-5-14-9/h6,13H,3-5H2,1-2H3
InChIKeyREMCVOBZDPOABK-UHFFFAOYSA-N
XLogP3.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.69
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6,8-dimethyl-2,3,4,5-tetrahydro-1,5-benzoxazepine?
The IUPAC name of 7-chloro-6,8-dimethyl-2,3,4,5-tetrahydro-1,5-benzoxazepine (CID 79017954) is 7-chloro-6,8-dimethyl-2,3,4,5-tetrahydro-1,5-benzoxazepine.
What is the SMILES notation for 7-chloro-6,8-dimethyl-2,3,4,5-tetrahydro-1,5-benzoxazepine?
The canonical SMILES for 7-chloro-6,8-dimethyl-2,3,4,5-tetrahydro-1,5-benzoxazepine is Cc1cc2c(c(C)c1Cl)NCCCO2.
What is the InChIKey of 7-chloro-6,8-dimethyl-2,3,4,5-tetrahydro-1,5-benzoxazepine?
The InChIKey is REMCVOBZDPOABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO/c1-7-6-9-11(8(2)10(7)12)13-4-3-5-14-9/h6,13H,3-5H2,1-2H3.
What are the key properties of 7-chloro-6,8-dimethyl-2,3,4,5-tetrahydro-1,5-benzoxazepine?
7-chloro-6,8-dimethyl-2,3,4,5-tetrahydro-1,5-benzoxazepine has a molecular weight of 211.69 g/mol, XLogP of 3.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6,8-dimethyl-2,3,4,5-tetrahydro-1,5-benzoxazepine is sourced from PubChem (CID 79017954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).