2,4a,5,6a,9,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

C12H14N2O2 — CID 70284363

IUPAC2,4a,5,6a,9,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESO=C1NC2C=CCCC2C(=O)N2CC=CC12
InChIInChI=1S/C12H14N2O2/c15-11-10-6-3-7-14(10)12(16)8-4-1-2-5-9(8)13-11/h2-3,5-6,8-10H,1,4,7H2,(H,13,15)
InChIKeyLWPGQNIXNVXFDT-UHFFFAOYSA-N
MW218.26 g/mol
LogP0.22
Rot. Bonds

About 2,4a,5,6a,9,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

2,4a,5,6a,9,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 70284363) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 2,4a,5,6a,9,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name2,4a,5,6a,9,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID70284363
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name2,4a,5,6a,9,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESO=C1NC2C=CCCC2C(=O)N2CC=CC12
InChIInChI=1S/C12H14N2O2/c15-11-10-6-3-7-14(10)12(16)8-4-1-2-5-9(8)13-11/h2-3,5-6,8-10H,1,4,7H2,(H,13,15)
InChIKeyLWPGQNIXNVXFDT-UHFFFAOYSA-N
XLogP0.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,4a,5,6a,9,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4a,5,6a,9,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of 2,4a,5,6a,9,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 70284363) is 2,4a,5,6a,9,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.
What is the SMILES notation for 2,4a,5,6a,9,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for 2,4a,5,6a,9,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is O=C1NC2C=CCCC2C(=O)N2CC=CC12.
What is the InChIKey of 2,4a,5,6a,9,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is LWPGQNIXNVXFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c15-11-10-6-3-7-14(10)12(16)8-4-1-2-5-9(8)13-11/h2-3,5-6,8-10H,1,4,7H2,(H,13,15).
What are the key properties of 2,4a,5,6a,9,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
2,4a,5,6a,9,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 218.26 g/mol, XLogP of 0.22, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4a,5,6a,9,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 70284363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).