2-[4-(1,3,2-dioxaborinan-2-yl)phenyl]-1H-benzo[f]benzimidazole-4,9-dione

C20H15BN2O4 — CID 42646419

IUPAC2-[4-(1,3,2-dioxaborinan-2-yl)phenyl]-1H-benzo[f]benzimidazole-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2[nH]c(-c3ccc(B4OCCCO4)cc3)nc21
InChIInChI=1S/C20H15BN2O4/c24-18-14-4-1-2-5-15(14)19(25)17-16(18)22-20(23-17)12-6-8-13(9-7-12)21-26-10-3-11-27-21/h1-2,4-9H,3,10-11H2,(H,22,23)
InChIKeyIOJSEHCTUCCURS-UHFFFAOYSA-N
MW358.16 g/mol
LogP1.98
Rot. Bonds2

About 2-[4-(1,3,2-dioxaborinan-2-yl)phenyl]-1H-benzo[f]benzimidazole-4,9-dione

2-[4-(1,3,2-dioxaborinan-2-yl)phenyl]-1H-benzo[f]benzimidazole-4,9-dione (PubChem CID 42646419) has the molecular formula C20H15BN2O4 and a molecular weight of 358.16 g/mol. Its IUPAC name is 2-[4-(1,3,2-dioxaborinan-2-yl)phenyl]-1H-benzo[f]benzimidazole-4,9-dione.

Molecular Properties

Compound Name2-[4-(1,3,2-dioxaborinan-2-yl)phenyl]-1H-benzo[f]benzimidazole-4,9-dione
PubChem CID42646419
Molecular FormulaC20H15BN2O4
Molecular Weight358.16 g/mol
Exact Mass358.11
IUPAC Name2-[4-(1,3,2-dioxaborinan-2-yl)phenyl]-1H-benzo[f]benzimidazole-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2[nH]c(-c3ccc(B4OCCCO4)cc3)nc21
InChIInChI=1S/C20H15BN2O4/c24-18-14-4-1-2-5-15(14)19(25)17-16(18)22-20(23-17)12-6-8-13(9-7-12)21-26-10-3-11-27-21/h1-2,4-9H,3,10-11H2,(H,22,23)
InChIKeyIOJSEHCTUCCURS-UHFFFAOYSA-N
XLogP1.98
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.16
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3,2-dioxaborinan-2-yl)phenyl]-1H-benzo[f]benzimidazole-4,9-dione?
The IUPAC name of 2-[4-(1,3,2-dioxaborinan-2-yl)phenyl]-1H-benzo[f]benzimidazole-4,9-dione (CID 42646419) is 2-[4-(1,3,2-dioxaborinan-2-yl)phenyl]-1H-benzo[f]benzimidazole-4,9-dione.
What is the SMILES notation for 2-[4-(1,3,2-dioxaborinan-2-yl)phenyl]-1H-benzo[f]benzimidazole-4,9-dione?
The canonical SMILES for 2-[4-(1,3,2-dioxaborinan-2-yl)phenyl]-1H-benzo[f]benzimidazole-4,9-dione is O=C1c2ccccc2C(=O)c2[nH]c(-c3ccc(B4OCCCO4)cc3)nc21.
What is the InChIKey of 2-[4-(1,3,2-dioxaborinan-2-yl)phenyl]-1H-benzo[f]benzimidazole-4,9-dione?
The InChIKey is IOJSEHCTUCCURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BN2O4/c24-18-14-4-1-2-5-15(14)19(25)17-16(18)22-20(23-17)12-6-8-13(9-7-12)21-26-10-3-11-27-21/h1-2,4-9H,3,10-11H2,(H,22,23).
What are the key properties of 2-[4-(1,3,2-dioxaborinan-2-yl)phenyl]-1H-benzo[f]benzimidazole-4,9-dione?
2-[4-(1,3,2-dioxaborinan-2-yl)phenyl]-1H-benzo[f]benzimidazole-4,9-dione has a molecular weight of 358.16 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3,2-dioxaborinan-2-yl)phenyl]-1H-benzo[f]benzimidazole-4,9-dione is sourced from PubChem (CID 42646419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).