2-(1,4-benzoxazepin-5-yl)acetic acid

C11H9NO3 — CID 57266484

IUPAC2-(1,4-benzoxazepin-5-yl)acetic acid
SMILESO=C(O)CC1=NC=COc2ccccc21
InChIInChI=1S/C11H9NO3/c13-11(14)7-9-8-3-1-2-4-10(8)15-6-5-12-9/h1-6H,7H2,(H,13,14)
InChIKeyZJURUAPROCEJQX-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.81
Rot. Bonds2

About 2-(1,4-benzoxazepin-5-yl)acetic acid

2-(1,4-benzoxazepin-5-yl)acetic acid (PubChem CID 57266484) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is 2-(1,4-benzoxazepin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(1,4-benzoxazepin-5-yl)acetic acid
PubChem CID57266484
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Name2-(1,4-benzoxazepin-5-yl)acetic acid
SMILESO=C(O)CC1=NC=COc2ccccc21
InChIInChI=1S/C11H9NO3/c13-11(14)7-9-8-3-1-2-4-10(8)15-6-5-12-9/h1-6H,7H2,(H,13,14)
InChIKeyZJURUAPROCEJQX-UHFFFAOYSA-N
XLogP1.81
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-benzoxazepin-5-yl)acetic acid?
The IUPAC name of 2-(1,4-benzoxazepin-5-yl)acetic acid (CID 57266484) is 2-(1,4-benzoxazepin-5-yl)acetic acid.
What is the SMILES notation for 2-(1,4-benzoxazepin-5-yl)acetic acid?
The canonical SMILES for 2-(1,4-benzoxazepin-5-yl)acetic acid is O=C(O)CC1=NC=COc2ccccc21.
What is the InChIKey of 2-(1,4-benzoxazepin-5-yl)acetic acid?
The InChIKey is ZJURUAPROCEJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c13-11(14)7-9-8-3-1-2-4-10(8)15-6-5-12-9/h1-6H,7H2,(H,13,14).
What are the key properties of 2-(1,4-benzoxazepin-5-yl)acetic acid?
2-(1,4-benzoxazepin-5-yl)acetic acid has a molecular weight of 203.20 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-benzoxazepin-5-yl)acetic acid is sourced from PubChem (CID 57266484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).