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

C9H10N2O — CID 22353222

IUPAC1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one
SMILESO=C1CNc2ccccc2CN1
InChIInChI=1S/C9H10N2O/c12-9-6-10-8-4-2-1-3-7(8)5-11-9/h1-4,10H,5-6H2,(H,11,12)
InChIKeyYDCUQJVYYWANPZ-UHFFFAOYSA-N
MW162.19 g/mol
LogP0.73
Rot. Bonds

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

1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one (PubChem CID 22353222) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is 1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one.

Molecular Properties

Compound Name1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one
PubChem CID22353222
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC Name1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one
SMILESO=C1CNc2ccccc2CN1
InChIInChI=1S/C9H10N2O/c12-9-6-10-8-4-2-1-3-7(8)5-11-9/h1-4,10H,5-6H2,(H,11,12)
InChIKeyYDCUQJVYYWANPZ-UHFFFAOYSA-N
XLogP0.73
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one?
The IUPAC name of 1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one (CID 22353222) is 1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one.
What is the SMILES notation for 1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one?
The canonical SMILES for 1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one is O=C1CNc2ccccc2CN1.
What is the InChIKey of 1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one?
The InChIKey is YDCUQJVYYWANPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O/c12-9-6-10-8-4-2-1-3-7(8)5-11-9/h1-4,10H,5-6H2,(H,11,12).
What are the key properties of 1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one?
1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one has a molecular weight of 162.19 g/mol, XLogP of 0.73, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrahydro-1,4-benzodiazepin-3-one is sourced from PubChem (CID 22353222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).