5,6,6a,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C12H12N2O — CID 23574486

IUPAC5,6,6a,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESO=C1c2ccccc2NCC2C=CCN12
InChIInChI=1S/C12H12N2O/c15-12-10-5-1-2-6-11(10)13-8-9-4-3-7-14(9)12/h1-6,9,13H,7-8H2
InChIKeyUDXDIOVEBRPVEA-UHFFFAOYSA-N
MW200.24 g/mol
LogP1.49
Rot. Bonds

About 5,6,6a,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

5,6,6a,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 23574486) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 5,6,6a,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name5,6,6a,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID23574486
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name5,6,6a,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESO=C1c2ccccc2NCC2C=CCN12
InChIInChI=1S/C12H12N2O/c15-12-10-5-1-2-6-11(10)13-8-9-4-3-7-14(9)12/h1-6,9,13H,7-8H2
InChIKeyUDXDIOVEBRPVEA-UHFFFAOYSA-N
XLogP1.49
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6,6a,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of 5,6,6a,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 23574486) is 5,6,6a,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for 5,6,6a,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for 5,6,6a,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is O=C1c2ccccc2NCC2C=CCN12.
What is the InChIKey of 5,6,6a,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is UDXDIOVEBRPVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c15-12-10-5-1-2-6-11(10)13-8-9-4-3-7-14(9)12/h1-6,9,13H,7-8H2.
What are the key properties of 5,6,6a,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
5,6,6a,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 200.24 g/mol, XLogP of 1.49, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,6a,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 23574486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).