5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydrobenzimidazol-2-one

C14H19BN2O3 — CID 118989915

IUPAC5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydrobenzimidazol-2-one
SMILESCc1ccc2[nH]c(=O)[nH]c2c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H19BN2O3/c1-8-6-7-9-11(17-12(18)16-9)10(8)15-19-13(2,3)14(4,5)20-15/h6-7H,1-5H3,(H2,16,17,18)
InChIKeyORYWBYPFXNIJBT-UHFFFAOYSA-N
MW274.13 g/mol
LogP1.46
Rot. Bonds1

About 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydrobenzimidazol-2-one

5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydrobenzimidazol-2-one (PubChem CID 118989915) has the molecular formula C14H19BN2O3 and a molecular weight of 274.13 g/mol. Its IUPAC name is 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydrobenzimidazol-2-one
PubChem CID118989915
Molecular FormulaC14H19BN2O3
Molecular Weight274.13 g/mol
Exact Mass274.15
IUPAC Name5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydrobenzimidazol-2-one
SMILESCc1ccc2[nH]c(=O)[nH]c2c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H19BN2O3/c1-8-6-7-9-11(17-12(18)16-9)10(8)15-19-13(2,3)14(4,5)20-15/h6-7H,1-5H3,(H2,16,17,18)
InChIKeyORYWBYPFXNIJBT-UHFFFAOYSA-N
XLogP1.46
TPSA67.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.13
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydrobenzimidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydrobenzimidazol-2-one (CID 118989915) is 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydrobenzimidazol-2-one is Cc1ccc2[nH]c(=O)[nH]c2c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydrobenzimidazol-2-one?
The InChIKey is ORYWBYPFXNIJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BN2O3/c1-8-6-7-9-11(17-12(18)16-9)10(8)15-19-13(2,3)14(4,5)20-15/h6-7H,1-5H3,(H2,16,17,18).
What are the key properties of 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydrobenzimidazol-2-one?
5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydrobenzimidazol-2-one has a molecular weight of 274.13 g/mol, XLogP of 1.46, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 118989915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).