1-(2,3,4,5-tetrahydro-1H-1,2-benzodiazepin-4-yl)ethanone

C₁₁H₁₄N₂O — CID 22565439

About 1-(2,3,4,5-tetrahydro-1H-1,2-benzodiazepin-4-yl)ethanone

1-(2,3,4,5-tetrahydro-1H-1,2-benzodiazepin-4-yl)ethanone (PubChem CID 22565439) has the molecular formula C₁₁H₁₄N₂O and a molecular weight of 190.25 g/mol. Its IUPAC name is 1-(2,3,4,5-tetrahydro-1H-1,2-benzodiazepin-4-yl)ethanone.

Molecular Properties

• Compound Name: 1-(2,3,4,5-tetrahydro-1H-1,2-benzodiazepin-4-yl)ethanone
• PubChem CID: 22565439
• Molecular Formula: C₁₁H₁₄N₂O
• Molecular Weight: 190.25 g/mol
• Exact Mass: 190.11
• IUPAC Name: 1-(2,3,4,5-tetrahydro-1H-1,2-benzodiazepin-4-yl)ethanone
• SMILES: CC(=O)C1CNNc2ccccc2C1
• InChI: InChI=1S/C11H14N2O/c1-8(14)10-6-9-4-2-3-5-11(9)13-12-7-10/h2-5,10,12-13H,6-7H2,1H3
• InChIKey: AOVOZUSFABMLSH-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	190.25
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5-tetrahydro-1H-1,2-benzodiazepin-4-yl)ethanone?

The IUPAC name of 1-(2,3,4,5-tetrahydro-1H-1,2-benzodiazepin-4-yl)ethanone (CID 22565439) is 1-(2,3,4,5-tetrahydro-1H-1,2-benzodiazepin-4-yl)ethanone.

What is the SMILES notation for 1-(2,3,4,5-tetrahydro-1H-1,2-benzodiazepin-4-yl)ethanone?

The canonical SMILES for 1-(2,3,4,5-tetrahydro-1H-1,2-benzodiazepin-4-yl)ethanone is CC(=O)C1CNNc2ccccc2C1.

What is the InChIKey of 1-(2,3,4,5-tetrahydro-1H-1,2-benzodiazepin-4-yl)ethanone?

The InChIKey is AOVOZUSFABMLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O/c1-8(14)10-6-9-4-2-3-5-11(9)13-12-7-10/h2-5,10,12-13H,6-7H2,1H3.

What are the key properties of 1-(2,3,4,5-tetrahydro-1H-1,2-benzodiazepin-4-yl)ethanone?

1-(2,3,4,5-tetrahydro-1H-1,2-benzodiazepin-4-yl)ethanone has a molecular weight of 190.25 g/mol, XLogP of 1.36, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3,4,5-tetrahydro-1H-1,2-benzodiazepin-4-yl)ethanone is sourced from PubChem (CID 22565439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 22565439 — identifiers, structure, computed properties (public domain)

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