3-hydroxy-4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrole-2,5-dione

C18H11NO5 — CID 163926642

IUPAC3-hydroxy-4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2ccc3c(c2)C(=O)c2ccccc2CO3)=C1O
InChIInChI=1S/C18H11NO5/c20-15-11-4-2-1-3-10(11)8-24-13-6-5-9(7-12(13)15)14-16(21)18(23)19-17(14)22/h1-7H,8H2,(H2,19,21,22,23)
InChIKeyRFBJJGSOYZXNPU-UHFFFAOYSA-N
MW321.29 g/mol
LogP1.74
Rot. Bonds1

About 3-hydroxy-4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrole-2,5-dione

3-hydroxy-4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrole-2,5-dione (PubChem CID 163926642) has the molecular formula C18H11NO5 and a molecular weight of 321.29 g/mol. Its IUPAC name is 3-hydroxy-4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-hydroxy-4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrole-2,5-dione
PubChem CID163926642
Molecular FormulaC18H11NO5
Molecular Weight321.29 g/mol
Exact Mass321.06
IUPAC Name3-hydroxy-4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2ccc3c(c2)C(=O)c2ccccc2CO3)=C1O
InChIInChI=1S/C18H11NO5/c20-15-11-4-2-1-3-10(11)8-24-13-6-5-9(7-12(13)15)14-16(21)18(23)19-17(14)22/h1-7H,8H2,(H2,19,21,22,23)
InChIKeyRFBJJGSOYZXNPU-UHFFFAOYSA-N
XLogP1.74
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrolidine-2,3,5-trione
CID 54488328
2-ethyl-6H-benzo[c][1]benzoxepin-11-one
CID 13052208
3-hydroxy-4-(2-hydroxy-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)pyrrole-2,5-dione
CID 70509691
potassium 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
CID 23665785
6,11-dihydrobenzo[c][1,5]benzoxazocin-12-one
CID 11775838
3-(2,3-dihydro-1H-inden-5-yl)-4-hydroxypyrrole-2,5-dione
CID 70455205
N-hydroxy-N-[(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)methyl]acetamide
CID 10637730
2-(2H-tetrazol-5-ylmethyl)-6H-benzo[c][1]benzoxepin-11-one
CID 90675019
[acetyl-[(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)methyl]amino] acetate
CID 10806985
(2-methoxy-2-oxoethyl) 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
CID 131714551
3,3,3-trifluoro-2-hydroxy-2-methyl-N-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)propanamide
CID 19693088
3-(4-aminophenyl)-4-hydroxypyrrole-2,5-dione
CID 82371886

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrole-2,5-dione?
The IUPAC name of 3-hydroxy-4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrole-2,5-dione (CID 163926642) is 3-hydroxy-4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-hydroxy-4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-hydroxy-4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrole-2,5-dione is O=C1NC(=O)C(c2ccc3c(c2)C(=O)c2ccccc2CO3)=C1O.
What is the InChIKey of 3-hydroxy-4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrole-2,5-dione?
The InChIKey is RFBJJGSOYZXNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO5/c20-15-11-4-2-1-3-10(11)8-24-13-6-5-9(7-12(13)15)14-16(21)18(23)19-17(14)22/h1-7H,8H2,(H2,19,21,22,23).
What are the key properties of 3-hydroxy-4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrole-2,5-dione?
3-hydroxy-4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrole-2,5-dione has a molecular weight of 321.29 g/mol, XLogP of 1.74, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)pyrrole-2,5-dione is sourced from PubChem (CID 163926642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).