2-[1-(2-methoxy-2-oxoethyl)-2-oxo-3H-1-benzazepin-5-yl]acetic acid

C15H15NO5 — CID 69283763

IUPAC2-[1-(2-methoxy-2-oxoethyl)-2-oxo-3H-1-benzazepin-5-yl]acetic acid
SMILESCOC(=O)CN1C(=O)CC=C(CC(=O)O)c2ccccc21
InChIInChI=1S/C15H15NO5/c1-21-15(20)9-16-12-5-3-2-4-11(12)10(8-14(18)19)6-7-13(16)17/h2-6H,7-9H2,1H3,(H,18,19)
InChIKeyMYIPHKGTXBXWIM-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.45
Rot. Bonds4

About 2-[1-(2-methoxy-2-oxoethyl)-2-oxo-3H-1-benzazepin-5-yl]acetic acid

2-[1-(2-methoxy-2-oxoethyl)-2-oxo-3H-1-benzazepin-5-yl]acetic acid (PubChem CID 69283763) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is 2-[1-(2-methoxy-2-oxoethyl)-2-oxo-3H-1-benzazepin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-methoxy-2-oxoethyl)-2-oxo-3H-1-benzazepin-5-yl]acetic acid
PubChem CID69283763
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name2-[1-(2-methoxy-2-oxoethyl)-2-oxo-3H-1-benzazepin-5-yl]acetic acid
SMILESCOC(=O)CN1C(=O)CC=C(CC(=O)O)c2ccccc21
InChIInChI=1S/C15H15NO5/c1-21-15(20)9-16-12-5-3-2-4-11(12)10(8-14(18)19)6-7-13(16)17/h2-6H,7-9H2,1H3,(H,18,19)
InChIKeyMYIPHKGTXBXWIM-UHFFFAOYSA-N
XLogP1.45
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxy-2-oxoethyl)-2-oxo-3H-1-benzazepin-5-yl]acetic acid?
The IUPAC name of 2-[1-(2-methoxy-2-oxoethyl)-2-oxo-3H-1-benzazepin-5-yl]acetic acid (CID 69283763) is 2-[1-(2-methoxy-2-oxoethyl)-2-oxo-3H-1-benzazepin-5-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-methoxy-2-oxoethyl)-2-oxo-3H-1-benzazepin-5-yl]acetic acid?
The canonical SMILES for 2-[1-(2-methoxy-2-oxoethyl)-2-oxo-3H-1-benzazepin-5-yl]acetic acid is COC(=O)CN1C(=O)CC=C(CC(=O)O)c2ccccc21.
What is the InChIKey of 2-[1-(2-methoxy-2-oxoethyl)-2-oxo-3H-1-benzazepin-5-yl]acetic acid?
The InChIKey is MYIPHKGTXBXWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c1-21-15(20)9-16-12-5-3-2-4-11(12)10(8-14(18)19)6-7-13(16)17/h2-6H,7-9H2,1H3,(H,18,19).
What are the key properties of 2-[1-(2-methoxy-2-oxoethyl)-2-oxo-3H-1-benzazepin-5-yl]acetic acid?
2-[1-(2-methoxy-2-oxoethyl)-2-oxo-3H-1-benzazepin-5-yl]acetic acid has a molecular weight of 289.29 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxy-2-oxoethyl)-2-oxo-3H-1-benzazepin-5-yl]acetic acid is sourced from PubChem (CID 69283763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).