5-hydroxy-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one

C12H14N2O2 — CID 88782510

IUPAC5-hydroxy-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one
SMILESO=C1C=CC2=CN(O)C3=CCCCC3CN12
InChIInChI=1S/C12H14N2O2/c15-12-6-5-10-8-14(16)11-4-2-1-3-9(11)7-13(10)12/h4-6,8-9,16H,1-3,7H2
InChIKeyCIAQQJSTILAPDM-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.62
Rot. Bonds

About 5-hydroxy-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one

5-hydroxy-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one (PubChem CID 88782510) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 5-hydroxy-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one.

Molecular Properties

Compound Name5-hydroxy-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one
PubChem CID88782510
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name5-hydroxy-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one
SMILESO=C1C=CC2=CN(O)C3=CCCCC3CN12
InChIInChI=1S/C12H14N2O2/c15-12-6-5-10-8-14(16)11-4-2-1-3-9(11)7-13(10)12/h4-6,8-9,16H,1-3,7H2
InChIKeyCIAQQJSTILAPDM-UHFFFAOYSA-N
XLogP1.62
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-hydroxy-8-methyl-9-oxo-11,11a-dihydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl)prop-2-enamide
CID 88746062
5-hydroxy-8-methyl-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one
CID 88782631
5-Hydroxy-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione
CID 88782807
5-Hydroxy-8-methyl-1,2,3,11a-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-9,11-dione
CID 88783526
5-hydroxy-11-methoxy-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one
CID 88783738

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one?
The IUPAC name of 5-hydroxy-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one (CID 88782510) is 5-hydroxy-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one.
What is the SMILES notation for 5-hydroxy-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one?
The canonical SMILES for 5-hydroxy-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one is O=C1C=CC2=CN(O)C3=CCCCC3CN12.
What is the InChIKey of 5-hydroxy-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one?
The InChIKey is CIAQQJSTILAPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c15-12-6-5-10-8-14(16)11-4-2-1-3-9(11)7-13(10)12/h4-6,8-9,16H,1-3,7H2.
What are the key properties of 5-hydroxy-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one?
5-hydroxy-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one has a molecular weight of 218.26 g/mol, XLogP of 1.62, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2,3,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-9-one is sourced from PubChem (CID 88782510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).