5-hydroxy-6,8-dimethyl-1H-1-benzazepine-2,3-dione

C12H11NO3 — CID 10104763

IUPAC5-hydroxy-6,8-dimethyl-1H-1-benzazepine-2,3-dione
SMILESCc1cc(C)c2c(O)cc(=O)c(=O)[nH]c2c1
InChIInChI=1S/C12H11NO3/c1-6-3-7(2)11-8(4-6)13-12(16)10(15)5-9(11)14/h3-5,14H,1-2H3,(H,13,15,16)
InChIKeyCFFNAFFCJAEKRB-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.21
Rot. Bonds

About 5-hydroxy-6,8-dimethyl-1H-1-benzazepine-2,3-dione

5-hydroxy-6,8-dimethyl-1H-1-benzazepine-2,3-dione (PubChem CID 10104763) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 5-hydroxy-6,8-dimethyl-1H-1-benzazepine-2,3-dione.

Molecular Properties

Compound Name5-hydroxy-6,8-dimethyl-1H-1-benzazepine-2,3-dione
PubChem CID10104763
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name5-hydroxy-6,8-dimethyl-1H-1-benzazepine-2,3-dione
SMILESCc1cc(C)c2c(O)cc(=O)c(=O)[nH]c2c1
InChIInChI=1S/C12H11NO3/c1-6-3-7(2)11-8(4-6)13-12(16)10(15)5-9(11)14/h3-5,14H,1-2H3,(H,13,15,16)
InChIKeyCFFNAFFCJAEKRB-UHFFFAOYSA-N
XLogP1.21
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6,8-dimethyl-1H-1-benzazepine-2,3-dione?
The IUPAC name of 5-hydroxy-6,8-dimethyl-1H-1-benzazepine-2,3-dione (CID 10104763) is 5-hydroxy-6,8-dimethyl-1H-1-benzazepine-2,3-dione.
What is the SMILES notation for 5-hydroxy-6,8-dimethyl-1H-1-benzazepine-2,3-dione?
The canonical SMILES for 5-hydroxy-6,8-dimethyl-1H-1-benzazepine-2,3-dione is Cc1cc(C)c2c(O)cc(=O)c(=O)[nH]c2c1.
What is the InChIKey of 5-hydroxy-6,8-dimethyl-1H-1-benzazepine-2,3-dione?
The InChIKey is CFFNAFFCJAEKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-6-3-7(2)11-8(4-6)13-12(16)10(15)5-9(11)14/h3-5,14H,1-2H3,(H,13,15,16).
What are the key properties of 5-hydroxy-6,8-dimethyl-1H-1-benzazepine-2,3-dione?
5-hydroxy-6,8-dimethyl-1H-1-benzazepine-2,3-dione has a molecular weight of 217.22 g/mol, XLogP of 1.21, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6,8-dimethyl-1H-1-benzazepine-2,3-dione is sourced from PubChem (CID 10104763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).