2-(Oxazepin-3-yl)but-2-enedioic acid

C9H7NO5 — CID 70579005

IUPAC2-(oxazepin-3-yl)but-2-enedioic acid
SMILESC1=CC(=NOC=C1)C(=CC(=O)O)C(=O)O
InChIInChI=1S/C9H7NO5/c11-8(12)5-6(9(13)14)7-3-1-2-4-15-10-7/h1-5H,(H,11,12)(H,13,14)
InChIKeyZLWBRNJYWQZDGF-UHFFFAOYSA-N
MW209.16 g/mol
LogP0.60
Rot. Bonds3

About 2-(Oxazepin-3-yl)but-2-enedioic acid

2-(Oxazepin-3-yl)but-2-enedioic acid (PubChem CID 70579005) has the molecular formula C9H7NO5 and a molecular weight of 209.16 g/mol. Its IUPAC name is 2-(oxazepin-3-yl)but-2-enedioic acid.

Molecular Properties

Compound Name2-(Oxazepin-3-yl)but-2-enedioic acid
PubChem CID70579005
Molecular FormulaC9H7NO5
Molecular Weight209.16 g/mol
Exact Mass209.03
IUPAC Name2-(oxazepin-3-yl)but-2-enedioic acid
SMILESC1=CC(=NOC=C1)C(=CC(=O)O)C(=O)O
InChIInChI=1S/C9H7NO5/c11-8(12)5-6(9(13)14)7-3-1-2-4-15-10-7/h1-5H,(H,11,12)(H,13,14)
InChIKeyZLWBRNJYWQZDGF-UHFFFAOYSA-N
XLogP0.60
TPSA96.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity403

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.16
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(Oxazepin-3-yl)but-2-enedioic acid?
The IUPAC name of 2-(Oxazepin-3-yl)but-2-enedioic acid (CID 70579005) is 2-(oxazepin-3-yl)but-2-enedioic acid.
What is the SMILES notation for 2-(Oxazepin-3-yl)but-2-enedioic acid?
The canonical SMILES for 2-(Oxazepin-3-yl)but-2-enedioic acid is C1=CC(=NOC=C1)C(=CC(=O)O)C(=O)O.
What is the InChIKey of 2-(Oxazepin-3-yl)but-2-enedioic acid?
The InChIKey is ZLWBRNJYWQZDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO5/c11-8(12)5-6(9(13)14)7-3-1-2-4-15-10-7/h1-5H,(H,11,12)(H,13,14).
What are the key properties of 2-(Oxazepin-3-yl)but-2-enedioic acid?
2-(Oxazepin-3-yl)but-2-enedioic acid has a molecular weight of 209.16 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(Oxazepin-3-yl)but-2-enedioic acid is sourced from PubChem (CID 70579005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).