2-(3H-1,2-benzoxazepin-2-yl)acetic acid

C11H11NO3 — CID 139931964

IUPAC2-(3H-1,2-benzoxazepin-2-yl)acetic acid
SMILESO=C(O)CN1CC=Cc2ccccc2O1
InChIInChI=1S/C11H11NO3/c13-11(14)8-12-7-3-5-9-4-1-2-6-10(9)15-12/h1-6H,7-8H2,(H,13,14)
InChIKeyDGMPBKBFGAHVJV-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.39
Rot. Bonds2

About 2-(3H-1,2-benzoxazepin-2-yl)acetic acid

2-(3H-1,2-benzoxazepin-2-yl)acetic acid (PubChem CID 139931964) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 2-(3H-1,2-benzoxazepin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(3H-1,2-benzoxazepin-2-yl)acetic acid
PubChem CID139931964
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name2-(3H-1,2-benzoxazepin-2-yl)acetic acid
SMILESO=C(O)CN1CC=Cc2ccccc2O1
InChIInChI=1S/C11H11NO3/c13-11(14)8-12-7-3-5-9-4-1-2-6-10(9)15-12/h1-6H,7-8H2,(H,13,14)
InChIKeyDGMPBKBFGAHVJV-UHFFFAOYSA-N
XLogP1.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3H-1,2-benzoxazepin-2-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2H-quinolin-1-yl)acetic acid;sulfuric acid
CID 175129650
2-spiro[chromene-2,4'-piperidine]-1'-ylacetic acid
CID 68981311
2H-chromene;octanoic acid
CID 67444505
2H-chromene;octadecanoic acid
CID 70524684
hexafluoroantimony(1-);1-phenyl-2-(2H-quinolin-1-yl)ethanone
CID 175158866
3-spiro[chromene-2,3'-pyrrolidine]-1'-ylpropanoic acid
CID 82047094
bromobenzene;2H-chromene
CID 174449384
arsoric acid;2H-chromene;copper
CID 87233402
2H-chromene;propane
CID 160650237
2H-chromene;gold
CID 87399777
2-benzo[b][1]benzoxepin-2-ylacetic acid
CID 12789606
2-(3-oxo-1H-2-benzazepin-2-yl)acetic acid
CID 142644117

Frequently Asked Questions

What is the IUPAC name of 2-(3H-1,2-benzoxazepin-2-yl)acetic acid?
The IUPAC name of 2-(3H-1,2-benzoxazepin-2-yl)acetic acid (CID 139931964) is 2-(3H-1,2-benzoxazepin-2-yl)acetic acid.
What is the SMILES notation for 2-(3H-1,2-benzoxazepin-2-yl)acetic acid?
The canonical SMILES for 2-(3H-1,2-benzoxazepin-2-yl)acetic acid is O=C(O)CN1CC=Cc2ccccc2O1.
What is the InChIKey of 2-(3H-1,2-benzoxazepin-2-yl)acetic acid?
The InChIKey is DGMPBKBFGAHVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c13-11(14)8-12-7-3-5-9-4-1-2-6-10(9)15-12/h1-6H,7-8H2,(H,13,14).
What are the key properties of 2-(3H-1,2-benzoxazepin-2-yl)acetic acid?
2-(3H-1,2-benzoxazepin-2-yl)acetic acid has a molecular weight of 205.21 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-1,2-benzoxazepin-2-yl)acetic acid is sourced from PubChem (CID 139931964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).