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

C11H13ClN2O2 — CID 82231876

IUPAC9-amino-7-chloro-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCc1c(N)c2c(c(C)c1Cl)NC(=O)CCO2
InChIInChI=1S/C11H13ClN2O2/c1-5-8(12)6(2)10-11(9(5)13)16-4-3-7(15)14-10/h3-4,13H2,1-2H3,(H,14,15)
InChIKeyLULPKOURVCBKEA-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.26
Rot. Bonds

About 9-amino-7-chloro-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

9-amino-7-chloro-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 82231876) has the molecular formula C11H13ClN2O2 and a molecular weight of 240.69 g/mol. Its IUPAC name is 9-amino-7-chloro-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name9-amino-7-chloro-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID82231876
Molecular FormulaC11H13ClN2O2
Molecular Weight240.69 g/mol
Exact Mass240.07
IUPAC Name9-amino-7-chloro-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCc1c(N)c2c(c(C)c1Cl)NC(=O)CCO2
InChIInChI=1S/C11H13ClN2O2/c1-5-8(12)6(2)10-11(9(5)13)16-4-3-7(15)14-10/h3-4,13H2,1-2H3,(H,14,15)
InChIKeyLULPKOURVCBKEA-UHFFFAOYSA-N
XLogP2.26
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-amino-7-chloro-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 9-amino-7-chloro-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 82231876) is 9-amino-7-chloro-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 9-amino-7-chloro-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 9-amino-7-chloro-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is Cc1c(N)c2c(c(C)c1Cl)NC(=O)CCO2.
What is the InChIKey of 9-amino-7-chloro-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is LULPKOURVCBKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2/c1-5-8(12)6(2)10-11(9(5)13)16-4-3-7(15)14-10/h3-4,13H2,1-2H3,(H,14,15).
What are the key properties of 9-amino-7-chloro-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
9-amino-7-chloro-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 240.69 g/mol, XLogP of 2.26, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-7-chloro-6,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82231876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).