benzimidazol-2-one;boric acid;2,3-dimethylbutane-2,3-diol

C13H21BN2O6 — CID 174790535

IUPACbenzimidazol-2-one;boric acid;2,3-dimethylbutane-2,3-diol
SMILESCC(C)(O)C(C)(C)O.O=C1N=c2ccccc2=N1.OB(O)O
InChIInChI=1S/C7H4N2O.C6H14O2.BH3O3/c10-7-8-5-3-1-2-4-6(5)9-7;1-5(2,7)6(3,4)8;2-1(3)4/h1-4H;7-8H,1-4H3;2-4H
InChIKeyDEYXFNQAPGJNQS-UHFFFAOYSA-N
MW312.13 g/mol
LogP-1.46
Rot. Bonds1

About benzimidazol-2-one;boric acid;2,3-dimethylbutane-2,3-diol

benzimidazol-2-one;boric acid;2,3-dimethylbutane-2,3-diol (PubChem CID 174790535) has the molecular formula C13H21BN2O6 and a molecular weight of 312.13 g/mol. Its IUPAC name is benzimidazol-2-one;boric acid;2,3-dimethylbutane-2,3-diol.

Molecular Properties

Compound Namebenzimidazol-2-one;boric acid;2,3-dimethylbutane-2,3-diol
PubChem CID174790535
Molecular FormulaC13H21BN2O6
Molecular Weight312.13 g/mol
Exact Mass312.15
IUPAC Namebenzimidazol-2-one;boric acid;2,3-dimethylbutane-2,3-diol
SMILESCC(C)(O)C(C)(C)O.O=C1N=c2ccccc2=N1.OB(O)O
InChIInChI=1S/C7H4N2O.C6H14O2.BH3O3/c10-7-8-5-3-1-2-4-6(5)9-7;1-5(2,7)6(3,4)8;2-1(3)4/h1-4H;7-8H,1-4H3;2-4H
InChIKeyDEYXFNQAPGJNQS-UHFFFAOYSA-N
XLogP-1.46
TPSA142.94 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 5-1.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzimidazol-2-one;boric acid;2,3-dimethylbutane-2,3-diol?
The IUPAC name of benzimidazol-2-one;boric acid;2,3-dimethylbutane-2,3-diol (CID 174790535) is benzimidazol-2-one;boric acid;2,3-dimethylbutane-2,3-diol.
What is the SMILES notation for benzimidazol-2-one;boric acid;2,3-dimethylbutane-2,3-diol?
The canonical SMILES for benzimidazol-2-one;boric acid;2,3-dimethylbutane-2,3-diol is CC(C)(O)C(C)(C)O.O=C1N=c2ccccc2=N1.OB(O)O.
What is the InChIKey of benzimidazol-2-one;boric acid;2,3-dimethylbutane-2,3-diol?
The InChIKey is DEYXFNQAPGJNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O.C6H14O2.BH3O3/c10-7-8-5-3-1-2-4-6(5)9-7;1-5(2,7)6(3,4)8;2-1(3)4/h1-4H;7-8H,1-4H3;2-4H.
What are the key properties of benzimidazol-2-one;boric acid;2,3-dimethylbutane-2,3-diol?
benzimidazol-2-one;boric acid;2,3-dimethylbutane-2,3-diol has a molecular weight of 312.13 g/mol, XLogP of -1.46, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzimidazol-2-one;boric acid;2,3-dimethylbutane-2,3-diol is sourced from PubChem (CID 174790535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).