5-hydroxy-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione

C12H12N2O3 — CID 88782807

IUPAC5-hydroxy-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione
SMILESO=C1C=CC2=CN(O)C3=CCCCC3C(=O)N12
InChIInChI=1S/C12H12N2O3/c15-11-6-5-8-7-13(17)10-4-2-1-3-9(10)12(16)14(8)11/h4-7,9,17H,1-3H2
InChIKeySUTNJLFCGMZBDR-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.14
Rot. Bonds

About 5-hydroxy-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione

5-hydroxy-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione (PubChem CID 88782807) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 5-hydroxy-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione.

Molecular Properties

Compound Name5-hydroxy-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione
PubChem CID88782807
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name5-hydroxy-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione
SMILESO=C1C=CC2=CN(O)C3=CCCCC3C(=O)N12
InChIInChI=1S/C12H12N2O3/c15-11-6-5-8-7-13(17)10-4-2-1-3-9(10)12(16)14(8)11/h4-7,9,17H,1-3H2
InChIKeySUTNJLFCGMZBDR-UHFFFAOYSA-N
XLogP1.14
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione?
The IUPAC name of 5-hydroxy-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione (CID 88782807) is 5-hydroxy-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione.
What is the SMILES notation for 5-hydroxy-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione?
The canonical SMILES for 5-hydroxy-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione is O=C1C=CC2=CN(O)C3=CCCCC3C(=O)N12.
What is the InChIKey of 5-hydroxy-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione?
The InChIKey is SUTNJLFCGMZBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c15-11-6-5-8-7-13(17)10-4-2-1-3-9(10)12(16)14(8)11/h4-7,9,17H,1-3H2.
What are the key properties of 5-hydroxy-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione?
5-hydroxy-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione has a molecular weight of 232.24 g/mol, XLogP of 1.14, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione is sourced from PubChem (CID 88782807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).