5-hydroxy-8-methyl-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione

C13H14N2O3 — CID 88783526

IUPAC5-hydroxy-8-methyl-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione
SMILESCC1=CC2=CN(O)C3=CCCCC3C(=O)N2C1=O
InChIInChI=1S/C13H14N2O3/c1-8-6-9-7-14(18)11-5-3-2-4-10(11)13(17)15(9)12(8)16/h5-7,10,18H,2-4H2,1H3
InChIKeyLHDANOPZTOGADC-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.53
Rot. Bonds

About 5-hydroxy-8-methyl-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione

5-hydroxy-8-methyl-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione (PubChem CID 88783526) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 5-hydroxy-8-methyl-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione.

Molecular Properties

Compound Name5-hydroxy-8-methyl-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione
PubChem CID88783526
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name5-hydroxy-8-methyl-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione
SMILESCC1=CC2=CN(O)C3=CCCCC3C(=O)N2C1=O
InChIInChI=1S/C13H14N2O3/c1-8-6-9-7-14(18)11-5-3-2-4-10(11)13(17)15(9)12(8)16/h5-7,10,18H,2-4H2,1H3
InChIKeyLHDANOPZTOGADC-UHFFFAOYSA-N
XLogP1.53
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.53
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-8-methyl-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione?
The IUPAC name of 5-hydroxy-8-methyl-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione (CID 88783526) is 5-hydroxy-8-methyl-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione.
What is the SMILES notation for 5-hydroxy-8-methyl-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione?
The canonical SMILES for 5-hydroxy-8-methyl-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione is CC1=CC2=CN(O)C3=CCCCC3C(=O)N2C1=O.
What is the InChIKey of 5-hydroxy-8-methyl-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione?
The InChIKey is LHDANOPZTOGADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-8-6-9-7-14(18)11-5-3-2-4-10(11)13(17)15(9)12(8)16/h5-7,10,18H,2-4H2,1H3.
What are the key properties of 5-hydroxy-8-methyl-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione?
5-hydroxy-8-methyl-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione has a molecular weight of 246.27 g/mol, XLogP of 1.53, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-8-methyl-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione is sourced from PubChem (CID 88783526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).