2-acetyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid

C16H17N3O4 — CID 129088965

About 2-acetyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid

2-acetyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid (PubChem CID 129088965) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-acetyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-acetyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
• PubChem CID: 129088965
• Molecular Formula: C16H17N3O4
• Molecular Weight: 315.33 g/mol
• Exact Mass: 315.12
• IUPAC Name: 2-acetyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
• SMILES: CC(=O)C1CCC(Cn2nnc3ccccc3c2=O)C1C(=O)O
• InChI: InChI=1S/C16H17N3O4/c1-9(20)11-7-6-10(14(11)16(22)23)8-19-15(21)12-4-2-3-5-13(12)17-18-19/h2-5,10-11,14H,6-8H2,1H3,(H,22,23)
• InChIKey: OMAZVFWKHDDPON-UHFFFAOYSA-N
• XLogP: 1.11
• TPSA: 102.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	315.33
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid?

The IUPAC name of 2-acetyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid (CID 129088965) is 2-acetyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for 2-acetyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid?

The canonical SMILES for 2-acetyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid is CC(=O)C1CCC(Cn2nnc3ccccc3c2=O)C1C(=O)O.

What is the InChIKey of 2-acetyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid?

The InChIKey is OMAZVFWKHDDPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-9(20)11-7-6-10(14(11)16(22)23)8-19-15(21)12-4-2-3-5-13(12)17-18-19/h2-5,10-11,14H,6-8H2,1H3,(H,22,23).

What are the key properties of 2-acetyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid?

2-acetyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid has a molecular weight of 315.33 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 129088965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).