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

C11H12ClNO2 — CID 115098498

IUPAC8-chloro-3,3-dimethyl-2,5-dihydro-1,5-benzoxazepin-4-one
SMILESCC1(C)COc2cc(Cl)ccc2NC1=O
InChIInChI=1S/C11H12ClNO2/c1-11(2)6-15-9-5-7(12)3-4-8(9)13-10(11)14/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyJNPMTTXZFIBVLY-UHFFFAOYSA-N
MW225.68 g/mol
LogP2.70
Rot. Bonds

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

8-chloro-3,3-dimethyl-2,5-dihydro-1,5-benzoxazepin-4-one (PubChem CID 115098498) has the molecular formula C11H12ClNO2 and a molecular weight of 225.68 g/mol. Its IUPAC name is 8-chloro-3,3-dimethyl-2,5-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name8-chloro-3,3-dimethyl-2,5-dihydro-1,5-benzoxazepin-4-one
PubChem CID115098498
Molecular FormulaC11H12ClNO2
Molecular Weight225.68 g/mol
Exact Mass225.06
IUPAC Name8-chloro-3,3-dimethyl-2,5-dihydro-1,5-benzoxazepin-4-one
SMILESCC1(C)COc2cc(Cl)ccc2NC1=O
InChIInChI=1S/C11H12ClNO2/c1-11(2)6-15-9-5-7(12)3-4-8(9)13-10(11)14/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyJNPMTTXZFIBVLY-UHFFFAOYSA-N
XLogP2.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 52.70
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-dimethyl-2,5-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 8-chloro-3,3-dimethyl-2,5-dihydro-1,5-benzoxazepin-4-one (CID 115098498) is 8-chloro-3,3-dimethyl-2,5-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 8-chloro-3,3-dimethyl-2,5-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 8-chloro-3,3-dimethyl-2,5-dihydro-1,5-benzoxazepin-4-one is CC1(C)COc2cc(Cl)ccc2NC1=O.
What is the InChIKey of 8-chloro-3,3-dimethyl-2,5-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is JNPMTTXZFIBVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-11(2)6-15-9-5-7(12)3-4-8(9)13-10(11)14/h3-5H,6H2,1-2H3,(H,13,14).
What are the key properties of 8-chloro-3,3-dimethyl-2,5-dihydro-1,5-benzoxazepin-4-one?
8-chloro-3,3-dimethyl-2,5-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 225.68 g/mol, XLogP of 2.70, 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-dimethyl-2,5-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 115098498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).