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

C9H10N2O — CID 121437311

IUPAC1,2,3,4-tetrahydro-1,3-benzodiazepin-5-one
SMILESO=C1CNCNc2ccccc21
InChIInChI=1S/C9H10N2O/c12-9-5-10-6-11-8-4-2-1-3-7(8)9/h1-4,10-11H,5-6H2
InChIKeyORKUFASTCROUKO-UHFFFAOYSA-N
MW162.19 g/mol
LogP0.84
Rot. Bonds

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

1,2,3,4-tetrahydro-1,3-benzodiazepin-5-one (PubChem CID 121437311) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is 1,2,3,4-tetrahydro-1,3-benzodiazepin-5-one.

Molecular Properties

Compound Name1,2,3,4-tetrahydro-1,3-benzodiazepin-5-one
PubChem CID121437311
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC Name1,2,3,4-tetrahydro-1,3-benzodiazepin-5-one
SMILESO=C1CNCNc2ccccc21
InChIInChI=1S/C9H10N2O/c12-9-5-10-6-11-8-4-2-1-3-7(8)9/h1-4,10-11H,5-6H2
InChIKeyORKUFASTCROUKO-UHFFFAOYSA-N
XLogP0.84
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydro-1,3-benzodiazepin-5-one?
The IUPAC name of 1,2,3,4-tetrahydro-1,3-benzodiazepin-5-one (CID 121437311) is 1,2,3,4-tetrahydro-1,3-benzodiazepin-5-one.
What is the SMILES notation for 1,2,3,4-tetrahydro-1,3-benzodiazepin-5-one?
The canonical SMILES for 1,2,3,4-tetrahydro-1,3-benzodiazepin-5-one is O=C1CNCNc2ccccc21.
What is the InChIKey of 1,2,3,4-tetrahydro-1,3-benzodiazepin-5-one?
The InChIKey is ORKUFASTCROUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O/c12-9-5-10-6-11-8-4-2-1-3-7(8)9/h1-4,10-11H,5-6H2.
What are the key properties of 1,2,3,4-tetrahydro-1,3-benzodiazepin-5-one?
1,2,3,4-tetrahydro-1,3-benzodiazepin-5-one has a molecular weight of 162.19 g/mol, XLogP of 0.84, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydro-1,3-benzodiazepin-5-one is sourced from PubChem (CID 121437311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).