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

C15H15NO6 — CID 139822102

IUPAC2-(4-methoxycarbonyl-2-methyl-1,5-dioxo-3H-2-benzazepin-4-yl)acetic acid
SMILESCOC(=O)C1(CC(=O)O)CN(C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H15NO6/c1-16-8-15(7-11(17)18,14(21)22-2)12(19)9-5-3-4-6-10(9)13(16)20/h3-6H,7-8H2,1-2H3,(H,17,18)
InChIKeyIJPKLYJJGRBAQW-UHFFFAOYSA-N
MW305.29 g/mol
LogP0.59
Rot. Bonds3

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

2-(4-methoxycarbonyl-2-methyl-1,5-dioxo-3H-2-benzazepin-4-yl)acetic acid (PubChem CID 139822102) has the molecular formula C15H15NO6 and a molecular weight of 305.29 g/mol. Its IUPAC name is 2-(4-methoxycarbonyl-2-methyl-1,5-dioxo-3H-2-benzazepin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(4-methoxycarbonyl-2-methyl-1,5-dioxo-3H-2-benzazepin-4-yl)acetic acid
PubChem CID139822102
Molecular FormulaC15H15NO6
Molecular Weight305.29 g/mol
Exact Mass305.09
IUPAC Name2-(4-methoxycarbonyl-2-methyl-1,5-dioxo-3H-2-benzazepin-4-yl)acetic acid
SMILESCOC(=O)C1(CC(=O)O)CN(C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H15NO6/c1-16-8-15(7-11(17)18,14(21)22-2)12(19)9-5-3-4-6-10(9)13(16)20/h3-6H,7-8H2,1-2H3,(H,17,18)
InChIKeyIJPKLYJJGRBAQW-UHFFFAOYSA-N
XLogP0.59
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxycarbonyl-2-methyl-1,5-dioxo-3H-2-benzazepin-4-yl)acetic acid?
The IUPAC name of 2-(4-methoxycarbonyl-2-methyl-1,5-dioxo-3H-2-benzazepin-4-yl)acetic acid (CID 139822102) is 2-(4-methoxycarbonyl-2-methyl-1,5-dioxo-3H-2-benzazepin-4-yl)acetic acid.
What is the SMILES notation for 2-(4-methoxycarbonyl-2-methyl-1,5-dioxo-3H-2-benzazepin-4-yl)acetic acid?
The canonical SMILES for 2-(4-methoxycarbonyl-2-methyl-1,5-dioxo-3H-2-benzazepin-4-yl)acetic acid is COC(=O)C1(CC(=O)O)CN(C)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(4-methoxycarbonyl-2-methyl-1,5-dioxo-3H-2-benzazepin-4-yl)acetic acid?
The InChIKey is IJPKLYJJGRBAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO6/c1-16-8-15(7-11(17)18,14(21)22-2)12(19)9-5-3-4-6-10(9)13(16)20/h3-6H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-(4-methoxycarbonyl-2-methyl-1,5-dioxo-3H-2-benzazepin-4-yl)acetic acid?
2-(4-methoxycarbonyl-2-methyl-1,5-dioxo-3H-2-benzazepin-4-yl)acetic acid has a molecular weight of 305.29 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxycarbonyl-2-methyl-1,5-dioxo-3H-2-benzazepin-4-yl)acetic acid is sourced from PubChem (CID 139822102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).