1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazole-7-carbaldehyde

C17H12N2O4 — CID 166648979

IUPAC1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazole-7-carbaldehyde
SMILESO=Cc1ccc2c(ccc3onc(C4CCC(=O)NC4=O)c32)c1
InChIInChI=1S/C17H12N2O4/c20-8-9-1-3-11-10(7-9)2-5-13-15(11)16(19-23-13)12-4-6-14(21)18-17(12)22/h1-3,5,7-8,12H,4,6H2,(H,18,21,22)
InChIKeyRWALLRBRQYOAMR-UHFFFAOYSA-N
MW308.29 g/mol
LogP2.31
Rot. Bonds2

About 1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazole-7-carbaldehyde

1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazole-7-carbaldehyde (PubChem CID 166648979) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is 1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazole-7-carbaldehyde.

Molecular Properties

Compound Name1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazole-7-carbaldehyde
PubChem CID166648979
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazole-7-carbaldehyde
SMILESO=Cc1ccc2c(ccc3onc(C4CCC(=O)NC4=O)c32)c1
InChIInChI=1S/C17H12N2O4/c20-8-9-1-3-11-10(7-9)2-5-13-15(11)16(19-23-13)12-4-6-14(21)18-17(12)22/h1-3,5,7-8,12H,4,6H2,(H,18,21,22)
InChIKeyRWALLRBRQYOAMR-UHFFFAOYSA-N
XLogP2.31
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazole-7-carbaldehyde?
The IUPAC name of 1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazole-7-carbaldehyde (CID 166648979) is 1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazole-7-carbaldehyde.
What is the SMILES notation for 1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazole-7-carbaldehyde?
The canonical SMILES for 1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazole-7-carbaldehyde is O=Cc1ccc2c(ccc3onc(C4CCC(=O)NC4=O)c32)c1.
What is the InChIKey of 1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazole-7-carbaldehyde?
The InChIKey is RWALLRBRQYOAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4/c20-8-9-1-3-11-10(7-9)2-5-13-15(11)16(19-23-13)12-4-6-14(21)18-17(12)22/h1-3,5,7-8,12H,4,6H2,(H,18,21,22).
What are the key properties of 1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazole-7-carbaldehyde?
1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazole-7-carbaldehyde has a molecular weight of 308.29 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazole-7-carbaldehyde is sourced from PubChem (CID 166648979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).