2-hydroxy-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetic acid

C11H11NO5 — CID 82476602

IUPAC2-hydroxy-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetic acid
SMILESO=C1CCOc2ccc(C(O)C(=O)O)cc2N1
InChIInChI=1S/C11H11NO5/c13-9-3-4-17-8-2-1-6(5-7(8)12-9)10(14)11(15)16/h1-2,5,10,14H,3-4H2,(H,12,13)(H,15,16)
InChIKeyQRBKMGKEQDUADP-UHFFFAOYSA-N
MW237.21 g/mol
LogP0.53
Rot. Bonds2

About 2-hydroxy-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetic acid

2-hydroxy-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetic acid (PubChem CID 82476602) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is 2-hydroxy-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetic acid.

Molecular Properties

Compound Name2-hydroxy-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetic acid
PubChem CID82476602
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name2-hydroxy-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetic acid
SMILESO=C1CCOc2ccc(C(O)C(=O)O)cc2N1
InChIInChI=1S/C11H11NO5/c13-9-3-4-17-8-2-1-6(5-7(8)12-9)10(14)11(15)16/h1-2,5,10,14H,3-4H2,(H,12,13)(H,15,16)
InChIKeyQRBKMGKEQDUADP-UHFFFAOYSA-N
XLogP0.53
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)butanoic acid
CID 82498920
7-hydroxy-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82490641
7-[amino(cyclopentyl)methyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82500531
(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea
CID 82494236
7-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82231376
6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one
CID 116909589
5-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pentanoic acid
CID 82501267
2,2-dimethyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanoic acid
CID 82485904
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoic acid
CID 98034722
1-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-3-propan-2-ylurea
CID 110775255
N-benzyl-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetamide
CID 110770722

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetic acid?
The IUPAC name of 2-hydroxy-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetic acid (CID 82476602) is 2-hydroxy-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetic acid.
What is the SMILES notation for 2-hydroxy-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetic acid?
The canonical SMILES for 2-hydroxy-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetic acid is O=C1CCOc2ccc(C(O)C(=O)O)cc2N1.
What is the InChIKey of 2-hydroxy-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetic acid?
The InChIKey is QRBKMGKEQDUADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c13-9-3-4-17-8-2-1-6(5-7(8)12-9)10(14)11(15)16/h1-2,5,10,14H,3-4H2,(H,12,13)(H,15,16).
What are the key properties of 2-hydroxy-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetic acid?
2-hydroxy-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetic acid has a molecular weight of 237.21 g/mol, XLogP of 0.53, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetic acid is sourced from PubChem (CID 82476602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).