2-(6-hydroxy-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)acetic acid

C12H13NO4 — CID 115040649

IUPAC2-(6-hydroxy-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)acetic acid
SMILESO=C(O)CN1CCCc2c(O)cccc2C1=O
InChIInChI=1S/C12H13NO4/c14-10-5-1-3-9-8(10)4-2-6-13(12(9)17)7-11(15)16/h1,3,5,14H,2,4,6-7H2,(H,15,16)
InChIKeyAVFXYCIOOBVSSB-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.87
Rot. Bonds2

About 2-(6-hydroxy-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)acetic acid

2-(6-hydroxy-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)acetic acid (PubChem CID 115040649) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-(6-hydroxy-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(6-hydroxy-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)acetic acid
PubChem CID115040649
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-(6-hydroxy-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)acetic acid
SMILESO=C(O)CN1CCCc2c(O)cccc2C1=O
InChIInChI=1S/C12H13NO4/c14-10-5-1-3-9-8(10)4-2-6-13(12(9)17)7-11(15)16/h1,3,5,14H,2,4,6-7H2,(H,15,16)
InChIKeyAVFXYCIOOBVSSB-UHFFFAOYSA-N
XLogP0.87
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-hydroxy-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)acetic acid?
The IUPAC name of 2-(6-hydroxy-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)acetic acid (CID 115040649) is 2-(6-hydroxy-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)acetic acid.
What is the SMILES notation for 2-(6-hydroxy-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)acetic acid?
The canonical SMILES for 2-(6-hydroxy-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)acetic acid is O=C(O)CN1CCCc2c(O)cccc2C1=O.
What is the InChIKey of 2-(6-hydroxy-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)acetic acid?
The InChIKey is AVFXYCIOOBVSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c14-10-5-1-3-9-8(10)4-2-6-13(12(9)17)7-11(15)16/h1,3,5,14H,2,4,6-7H2,(H,15,16).
What are the key properties of 2-(6-hydroxy-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)acetic acid?
2-(6-hydroxy-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)acetic acid has a molecular weight of 235.24 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxy-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)acetic acid is sourced from PubChem (CID 115040649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).