molecular hydrogen;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydrobenzimidazol-2-one

C13H19BN2O3 — CID 145180808

IUPACmolecular hydrogen;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydrobenzimidazol-2-one
SMILESCC1(C)OB(c2ccc3[nH]c(=O)[nH]c3c2)OC1(C)C.[H][H]
InChIInChI=1S/C13H17BN2O3.H2/c1-12(2)13(3,4)19-14(18-12)8-5-6-9-10(7-8)16-11(17)15-9;/h5-7H,1-4H3,(H2,15,16,17);1H
InChIKeyLHIXGVSUVVMCGQ-UHFFFAOYSA-N
MW262.12 g/mol
LogP1.40
Rot. Bonds1

About molecular hydrogen;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydrobenzimidazol-2-one

molecular hydrogen;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydrobenzimidazol-2-one (PubChem CID 145180808) has the molecular formula C13H19BN2O3 and a molecular weight of 262.12 g/mol. Its IUPAC name is molecular hydrogen;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Namemolecular hydrogen;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydrobenzimidazol-2-one
PubChem CID145180808
Molecular FormulaC13H19BN2O3
Molecular Weight262.12 g/mol
Exact Mass262.15
IUPAC Namemolecular hydrogen;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydrobenzimidazol-2-one
SMILESCC1(C)OB(c2ccc3[nH]c(=O)[nH]c3c2)OC1(C)C.[H][H]
InChIInChI=1S/C13H17BN2O3.H2/c1-12(2)13(3,4)19-14(18-12)8-5-6-9-10(7-8)16-11(17)15-9;/h5-7H,1-4H3,(H2,15,16,17);1H
InChIKeyLHIXGVSUVVMCGQ-UHFFFAOYSA-N
XLogP1.40
TPSA67.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.12
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydrobenzimidazol-2-one
CID 118989915
1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazol-3-one
CID 150005175
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 171934806
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-2-one
CID 46781076
6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one
CID 121232307
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 68989993
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinazolin-2-one
CID 66683727
4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
CID 58174852
2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140723688
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroquinoxaline
CID 133060729
2-cyclopentyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole
CID 58449522
methoxy-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]methanol
CID 147116586

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of molecular hydrogen;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydrobenzimidazol-2-one (CID 145180808) is molecular hydrogen;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for molecular hydrogen;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for molecular hydrogen;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydrobenzimidazol-2-one is CC1(C)OB(c2ccc3[nH]c(=O)[nH]c3c2)OC1(C)C.[H][H].
What is the InChIKey of molecular hydrogen;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydrobenzimidazol-2-one?
The InChIKey is LHIXGVSUVVMCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BN2O3.H2/c1-12(2)13(3,4)19-14(18-12)8-5-6-9-10(7-8)16-11(17)15-9;/h5-7H,1-4H3,(H2,15,16,17);1H.
What are the key properties of molecular hydrogen;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydrobenzimidazol-2-one?
molecular hydrogen;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydrobenzimidazol-2-one has a molecular weight of 262.12 g/mol, XLogP of 1.40, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 145180808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).