7-chloro-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C11H12ClNO2 — CID 79017605

IUPAC7-chloro-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCc1cc2c(c(C)c1Cl)NC(=O)CCO2
InChIInChI=1S/C11H12ClNO2/c1-6-5-8-11(7(2)10(6)12)13-9(14)3-4-15-8/h5H,3-4H2,1-2H3,(H,13,14)
InChIKeyIXMBDNYQYNKLIP-UHFFFAOYSA-N
MW225.67 g/mol
LogP2.68
Rot. Bonds

About 7-chloro-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

7-chloro-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 79017605) has the molecular formula C11H12ClNO2 and a molecular weight of 225.67 g/mol. Its IUPAC name is 7-chloro-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name7-chloro-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID79017605
Molecular FormulaC11H12ClNO2
Molecular Weight225.67 g/mol
Exact Mass225.06
IUPAC Name7-chloro-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCc1cc2c(c(C)c1Cl)NC(=O)CCO2
InChIInChI=1S/C11H12ClNO2/c1-6-5-8-11(7(2)10(6)12)13-9(14)3-4-15-8/h5H,3-4H2,1-2H3,(H,13,14)
InChIKeyIXMBDNYQYNKLIP-UHFFFAOYSA-N
XLogP2.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.67
LogP ≤ 52.68
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-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 7-chloro-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 79017605) is 7-chloro-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 7-chloro-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 7-chloro-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is Cc1cc2c(c(C)c1Cl)NC(=O)CCO2.
What is the InChIKey of 7-chloro-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is IXMBDNYQYNKLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-6-5-8-11(7(2)10(6)12)13-9(14)3-4-15-8/h5H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 7-chloro-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
7-chloro-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 225.67 g/mol, XLogP of 2.68, 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-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 79017605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).