5-hydroxy-9-propyl-1H-1-benzazepine-2,3-dione

C13H13NO3 — CID 57128434

IUPAC5-hydroxy-9-propyl-1H-1-benzazepine-2,3-dione
SMILESCCCc1cccc2c(O)cc(=O)c(=O)[nH]c12
InChIInChI=1S/C13H13NO3/c1-2-4-8-5-3-6-9-10(15)7-11(16)13(17)14-12(8)9/h3,5-7,15H,2,4H2,1H3,(H,14,16,17)
InChIKeyUJFBHZQBOZKKDB-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.55
Rot. Bonds2

About 5-hydroxy-9-propyl-1H-1-benzazepine-2,3-dione

5-hydroxy-9-propyl-1H-1-benzazepine-2,3-dione (PubChem CID 57128434) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 5-hydroxy-9-propyl-1H-1-benzazepine-2,3-dione.

Molecular Properties

Compound Name5-hydroxy-9-propyl-1H-1-benzazepine-2,3-dione
PubChem CID57128434
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name5-hydroxy-9-propyl-1H-1-benzazepine-2,3-dione
SMILESCCCc1cccc2c(O)cc(=O)c(=O)[nH]c12
InChIInChI=1S/C13H13NO3/c1-2-4-8-5-3-6-9-10(15)7-11(16)13(17)14-12(8)9/h3,5-7,15H,2,4H2,1H3,(H,14,16,17)
InChIKeyUJFBHZQBOZKKDB-UHFFFAOYSA-N
XLogP1.55
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.55
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-9-propyl-1H-1-benzazepine-2,3-dione?
The IUPAC name of 5-hydroxy-9-propyl-1H-1-benzazepine-2,3-dione (CID 57128434) is 5-hydroxy-9-propyl-1H-1-benzazepine-2,3-dione.
What is the SMILES notation for 5-hydroxy-9-propyl-1H-1-benzazepine-2,3-dione?
The canonical SMILES for 5-hydroxy-9-propyl-1H-1-benzazepine-2,3-dione is CCCc1cccc2c(O)cc(=O)c(=O)[nH]c12.
What is the InChIKey of 5-hydroxy-9-propyl-1H-1-benzazepine-2,3-dione?
The InChIKey is UJFBHZQBOZKKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-2-4-8-5-3-6-9-10(15)7-11(16)13(17)14-12(8)9/h3,5-7,15H,2,4H2,1H3,(H,14,16,17).
What are the key properties of 5-hydroxy-9-propyl-1H-1-benzazepine-2,3-dione?
5-hydroxy-9-propyl-1H-1-benzazepine-2,3-dione has a molecular weight of 231.25 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-9-propyl-1H-1-benzazepine-2,3-dione is sourced from PubChem (CID 57128434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).