3-(2-oxo-1,5-dihydro-4,1-benzoxazepin-7-yl)prop-2-enoic acid

C12H11NO4 — CID 68907532

IUPAC3-(2-oxo-1,5-dihydro-4,1-benzoxazepin-7-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc2c(c1)COCC(=O)N2
InChIInChI=1S/C12H11NO4/c14-11-7-17-6-9-5-8(2-4-12(15)16)1-3-10(9)13-11/h1-5H,6-7H2,(H,13,14)(H,15,16)
InChIKeyIOHGFHBEWONPTQ-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.25
Rot. Bonds2

About 3-(2-oxo-1,5-dihydro-4,1-benzoxazepin-7-yl)prop-2-enoic acid

3-(2-oxo-1,5-dihydro-4,1-benzoxazepin-7-yl)prop-2-enoic acid (PubChem CID 68907532) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 3-(2-oxo-1,5-dihydro-4,1-benzoxazepin-7-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-oxo-1,5-dihydro-4,1-benzoxazepin-7-yl)prop-2-enoic acid
PubChem CID68907532
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name3-(2-oxo-1,5-dihydro-4,1-benzoxazepin-7-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc2c(c1)COCC(=O)N2
InChIInChI=1S/C12H11NO4/c14-11-7-17-6-9-5-8(2-4-12(15)16)1-3-10(9)13-11/h1-5H,6-7H2,(H,13,14)(H,15,16)
InChIKeyIOHGFHBEWONPTQ-UHFFFAOYSA-N
XLogP1.25
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-(2-oxo-1,5-dihydro-4,1-benzoxazepin-7-yl)prop-2-enoic acid?
The IUPAC name of 3-(2-oxo-1,5-dihydro-4,1-benzoxazepin-7-yl)prop-2-enoic acid (CID 68907532) is 3-(2-oxo-1,5-dihydro-4,1-benzoxazepin-7-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-oxo-1,5-dihydro-4,1-benzoxazepin-7-yl)prop-2-enoic acid?
The canonical SMILES for 3-(2-oxo-1,5-dihydro-4,1-benzoxazepin-7-yl)prop-2-enoic acid is O=C(O)C=Cc1ccc2c(c1)COCC(=O)N2.
What is the InChIKey of 3-(2-oxo-1,5-dihydro-4,1-benzoxazepin-7-yl)prop-2-enoic acid?
The InChIKey is IOHGFHBEWONPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c14-11-7-17-6-9-5-8(2-4-12(15)16)1-3-10(9)13-11/h1-5H,6-7H2,(H,13,14)(H,15,16).
What are the key properties of 3-(2-oxo-1,5-dihydro-4,1-benzoxazepin-7-yl)prop-2-enoic acid?
3-(2-oxo-1,5-dihydro-4,1-benzoxazepin-7-yl)prop-2-enoic acid has a molecular weight of 233.22 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-1,5-dihydro-4,1-benzoxazepin-7-yl)prop-2-enoic acid is sourced from PubChem (CID 68907532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).