2-(2-methyl-1,5-dioxo-3,4-dihydro-2-benzazepin-4-yl)acetic acid

C13H13NO4 — CID 139822099

IUPAC2-(2-methyl-1,5-dioxo-3,4-dihydro-2-benzazepin-4-yl)acetic acid
SMILESCN1CC(CC(=O)O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13NO4/c1-14-7-8(6-11(15)16)12(17)9-4-2-3-5-10(9)13(14)18/h2-5,8H,6-7H2,1H3,(H,15,16)
InChIKeyZHRABLURLBHCNU-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.05
Rot. Bonds2

About 2-(2-methyl-1,5-dioxo-3,4-dihydro-2-benzazepin-4-yl)acetic acid

2-(2-methyl-1,5-dioxo-3,4-dihydro-2-benzazepin-4-yl)acetic acid (PubChem CID 139822099) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-(2-methyl-1,5-dioxo-3,4-dihydro-2-benzazepin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2-methyl-1,5-dioxo-3,4-dihydro-2-benzazepin-4-yl)acetic acid
PubChem CID139822099
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name2-(2-methyl-1,5-dioxo-3,4-dihydro-2-benzazepin-4-yl)acetic acid
SMILESCN1CC(CC(=O)O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13NO4/c1-14-7-8(6-11(15)16)12(17)9-4-2-3-5-10(9)13(14)18/h2-5,8H,6-7H2,1H3,(H,15,16)
InChIKeyZHRABLURLBHCNU-UHFFFAOYSA-N
XLogP1.05
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,5-dioxo-3,4-dihydro-2-benzazepin-4-yl)acetic acid?
The IUPAC name of 2-(2-methyl-1,5-dioxo-3,4-dihydro-2-benzazepin-4-yl)acetic acid (CID 139822099) is 2-(2-methyl-1,5-dioxo-3,4-dihydro-2-benzazepin-4-yl)acetic acid.
What is the SMILES notation for 2-(2-methyl-1,5-dioxo-3,4-dihydro-2-benzazepin-4-yl)acetic acid?
The canonical SMILES for 2-(2-methyl-1,5-dioxo-3,4-dihydro-2-benzazepin-4-yl)acetic acid is CN1CC(CC(=O)O)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(2-methyl-1,5-dioxo-3,4-dihydro-2-benzazepin-4-yl)acetic acid?
The InChIKey is ZHRABLURLBHCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-14-7-8(6-11(15)16)12(17)9-4-2-3-5-10(9)13(14)18/h2-5,8H,6-7H2,1H3,(H,15,16).
What are the key properties of 2-(2-methyl-1,5-dioxo-3,4-dihydro-2-benzazepin-4-yl)acetic acid?
2-(2-methyl-1,5-dioxo-3,4-dihydro-2-benzazepin-4-yl)acetic acid has a molecular weight of 247.25 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,5-dioxo-3,4-dihydro-2-benzazepin-4-yl)acetic acid is sourced from PubChem (CID 139822099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).