2,4,5,5a-tetrahydro-1,2-benzodiazepin-3-one

C9H10N2O — CID 163798107

IUPAC2,4,5,5a-tetrahydro-1,2-benzodiazepin-3-one
SMILESO=C1CCC2C=CC=CC2=NN1
InChIInChI=1S/C9H10N2O/c12-9-6-5-7-3-1-2-4-8(7)10-11-9/h1-4,7H,5-6H2,(H,11,12)
InChIKeyNCOUOLQBQFYOTG-UHFFFAOYSA-N
MW162.19 g/mol
LogP0.99
Rot. Bonds

About 2,4,5,5a-tetrahydro-1,2-benzodiazepin-3-one

2,4,5,5a-tetrahydro-1,2-benzodiazepin-3-one (PubChem CID 163798107) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is 2,4,5,5a-tetrahydro-1,2-benzodiazepin-3-one.

Molecular Properties

Compound Name2,4,5,5a-tetrahydro-1,2-benzodiazepin-3-one
PubChem CID163798107
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC Name2,4,5,5a-tetrahydro-1,2-benzodiazepin-3-one
SMILESO=C1CCC2C=CC=CC2=NN1
InChIInChI=1S/C9H10N2O/c12-9-6-5-7-3-1-2-4-8(7)10-11-9/h1-4,7H,5-6H2,(H,11,12)
InChIKeyNCOUOLQBQFYOTG-UHFFFAOYSA-N
XLogP0.99
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,4,5,5a-tetrahydro-1,2-benzodiazepin-3-one?
The IUPAC name of 2,4,5,5a-tetrahydro-1,2-benzodiazepin-3-one (CID 163798107) is 2,4,5,5a-tetrahydro-1,2-benzodiazepin-3-one.
What is the SMILES notation for 2,4,5,5a-tetrahydro-1,2-benzodiazepin-3-one?
The canonical SMILES for 2,4,5,5a-tetrahydro-1,2-benzodiazepin-3-one is O=C1CCC2C=CC=CC2=NN1.
What is the InChIKey of 2,4,5,5a-tetrahydro-1,2-benzodiazepin-3-one?
The InChIKey is NCOUOLQBQFYOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O/c12-9-6-5-7-3-1-2-4-8(7)10-11-9/h1-4,7H,5-6H2,(H,11,12).
What are the key properties of 2,4,5,5a-tetrahydro-1,2-benzodiazepin-3-one?
2,4,5,5a-tetrahydro-1,2-benzodiazepin-3-one has a molecular weight of 162.19 g/mol, XLogP of 0.99, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5,5a-tetrahydro-1,2-benzodiazepin-3-one is sourced from PubChem (CID 163798107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).