methyl 2-(9-hydroxy-5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)acetate

C12H13NO5 — CID 3055707

IUPACmethyl 2-(9-hydroxy-5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)acetate
SMILESCOC(=O)Cc1cc(O)c2c(c1)C(=O)NCCO2
InChIInChI=1S/C12H13NO5/c1-17-10(15)6-7-4-8-11(9(14)5-7)18-3-2-13-12(8)16/h4-5,14H,2-3,6H2,1H3,(H,13,16)
InChIKeyBYMHCSWUFSHDIP-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.23
Rot. Bonds2

About methyl 2-(9-hydroxy-5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)acetate

methyl 2-(9-hydroxy-5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)acetate (PubChem CID 3055707) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is methyl 2-(9-hydroxy-5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(9-hydroxy-5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)acetate
PubChem CID3055707
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Namemethyl 2-(9-hydroxy-5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)acetate
SMILESCOC(=O)Cc1cc(O)c2c(c1)C(=O)NCCO2
InChIInChI=1S/C12H13NO5/c1-17-10(15)6-7-4-8-11(9(14)5-7)18-3-2-13-12(8)16/h4-5,14H,2-3,6H2,1H3,(H,13,16)
InChIKeyBYMHCSWUFSHDIP-UHFFFAOYSA-N
XLogP0.23
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(9-hydroxy-5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)acetate?
The IUPAC name of methyl 2-(9-hydroxy-5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)acetate (CID 3055707) is methyl 2-(9-hydroxy-5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)acetate.
What is the SMILES notation for methyl 2-(9-hydroxy-5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)acetate?
The canonical SMILES for methyl 2-(9-hydroxy-5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)acetate is COC(=O)Cc1cc(O)c2c(c1)C(=O)NCCO2.
What is the InChIKey of methyl 2-(9-hydroxy-5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)acetate?
The InChIKey is BYMHCSWUFSHDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-17-10(15)6-7-4-8-11(9(14)5-7)18-3-2-13-12(8)16/h4-5,14H,2-3,6H2,1H3,(H,13,16).
What are the key properties of methyl 2-(9-hydroxy-5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)acetate?
methyl 2-(9-hydroxy-5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)acetate has a molecular weight of 251.24 g/mol, XLogP of 0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(9-hydroxy-5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)acetate is sourced from PubChem (CID 3055707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).