(4E)-4-(hydroxymethylidene)-1H-1-benzazepine-2,5-dione

C11H9NO3 — CID 5468963

IUPAC(4E)-4-(hydroxymethylidene)-1H-1-benzazepine-2,5-dione
SMILESO=C1C/C(=C\O)C(=O)c2ccccc2N1
InChIInChI=1S/C11H9NO3/c13-6-7-5-10(14)12-9-4-2-1-3-8(9)11(7)15/h1-4,6,13H,5H2,(H,12,14)/b7-6+
InChIKeyVKHQEKWKODCSOB-VOTSOKGWSA-N
MW203.20 g/mol
LogP1.65
Rot. Bonds

About (4E)-4-(hydroxymethylidene)-1H-1-benzazepine-2,5-dione

(4E)-4-(hydroxymethylidene)-1H-1-benzazepine-2,5-dione (PubChem CID 5468963) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is (4E)-4-(hydroxymethylidene)-1H-1-benzazepine-2,5-dione.

Molecular Properties

Compound Name(4E)-4-(hydroxymethylidene)-1H-1-benzazepine-2,5-dione
PubChem CID5468963
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Name(4E)-4-(hydroxymethylidene)-1H-1-benzazepine-2,5-dione
SMILESO=C1C/C(=C\O)C(=O)c2ccccc2N1
InChIInChI=1S/C11H9NO3/c13-6-7-5-10(14)12-9-4-2-1-3-8(9)11(7)15/h1-4,6,13H,5H2,(H,12,14)/b7-6+
InChIKeyVKHQEKWKODCSOB-VOTSOKGWSA-N
XLogP1.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-(hydroxymethylidene)-1H-1-benzazepine-2,5-dione?
The IUPAC name of (4E)-4-(hydroxymethylidene)-1H-1-benzazepine-2,5-dione (CID 5468963) is (4E)-4-(hydroxymethylidene)-1H-1-benzazepine-2,5-dione.
What is the SMILES notation for (4E)-4-(hydroxymethylidene)-1H-1-benzazepine-2,5-dione?
The canonical SMILES for (4E)-4-(hydroxymethylidene)-1H-1-benzazepine-2,5-dione is O=C1C/C(=C\O)C(=O)c2ccccc2N1.
What is the InChIKey of (4E)-4-(hydroxymethylidene)-1H-1-benzazepine-2,5-dione?
The InChIKey is VKHQEKWKODCSOB-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H9NO3/c13-6-7-5-10(14)12-9-4-2-1-3-8(9)11(7)15/h1-4,6,13H,5H2,(H,12,14)/b7-6+.
What are the key properties of (4E)-4-(hydroxymethylidene)-1H-1-benzazepine-2,5-dione?
(4E)-4-(hydroxymethylidene)-1H-1-benzazepine-2,5-dione has a molecular weight of 203.20 g/mol, XLogP of 1.65, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(hydroxymethylidene)-1H-1-benzazepine-2,5-dione is sourced from PubChem (CID 5468963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).