3-(1H-benzimidazol-2-yl)-4-hydroxy-5,5-dimethylfuran-2-one

C13H12N2O3 — CID 135440568

IUPAC3-(1H-benzimidazol-2-yl)-4-hydroxy-5,5-dimethylfuran-2-one
SMILESCC1(C)OC(=O)C(c2nc3ccccc3[nH]2)=C1O
InChIInChI=1S/C13H12N2O3/c1-13(2)10(16)9(12(17)18-13)11-14-7-5-3-4-6-8(7)15-11/h3-6,16H,1-2H3,(H,14,15)
InChIKeyDMKBGAJKJZRELQ-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.17
Rot. Bonds1

About 3-(1H-benzimidazol-2-yl)-4-hydroxy-5,5-dimethylfuran-2-one

3-(1H-benzimidazol-2-yl)-4-hydroxy-5,5-dimethylfuran-2-one (PubChem CID 135440568) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-4-hydroxy-5,5-dimethylfuran-2-one.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-4-hydroxy-5,5-dimethylfuran-2-one
PubChem CID135440568
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name3-(1H-benzimidazol-2-yl)-4-hydroxy-5,5-dimethylfuran-2-one
SMILESCC1(C)OC(=O)C(c2nc3ccccc3[nH]2)=C1O
InChIInChI=1S/C13H12N2O3/c1-13(2)10(16)9(12(17)18-13)11-14-7-5-3-4-6-8(7)15-11/h3-6,16H,1-2H3,(H,14,15)
InChIKeyDMKBGAJKJZRELQ-UHFFFAOYSA-N
XLogP2.17
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1H-benzimidazol-2-yl)-3-hydroxy-2H-furan-5-one
CID 136917673
2-[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]-1H-benzimidazole
CID 12522580
2-(1H-benzimidazol-2-yl)-4-propan-2-ylphenol
CID 147978461
2,6-bis(1H-benzimidazol-2-yl)-4-[3,5-bis(1H-benzimidazol-2-yl)-4-hydroxyphenyl]phenol
CID 139797671
2-phenyl-1H-benzimidazole;zinc
CID 174639851
azane;2-phenyl-1H-benzimidazole
CID 172858780
2-phenyl-1H-benzimidazole;hydrobromide
CID 160835464
2-(1H-benzimidazol-2-yl)-4-iodo-6-methylphenol
CID 168554061
2-(4-bromo-2,2,5,5-tetramethyl-1H-pyrrol-3-yl)-1H-benzimidazole
CID 90964262
5-(1H-benzimidazol-2-yl)-3,3-dimethyl-1H-indol-2-one;ethane
CID 90864973
2-(1H-benzimidazol-2-yl)-4-[(4-methylphenyl)diazenyl]phenol
CID 136742410
5-[[3-(1H-benzimidazol-2-yl)-4-chloroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537735

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-4-hydroxy-5,5-dimethylfuran-2-one?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-4-hydroxy-5,5-dimethylfuran-2-one (CID 135440568) is 3-(1H-benzimidazol-2-yl)-4-hydroxy-5,5-dimethylfuran-2-one.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-4-hydroxy-5,5-dimethylfuran-2-one?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-4-hydroxy-5,5-dimethylfuran-2-one is CC1(C)OC(=O)C(c2nc3ccccc3[nH]2)=C1O.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-4-hydroxy-5,5-dimethylfuran-2-one?
The InChIKey is DMKBGAJKJZRELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-13(2)10(16)9(12(17)18-13)11-14-7-5-3-4-6-8(7)15-11/h3-6,16H,1-2H3,(H,14,15).
What are the key properties of 3-(1H-benzimidazol-2-yl)-4-hydroxy-5,5-dimethylfuran-2-one?
3-(1H-benzimidazol-2-yl)-4-hydroxy-5,5-dimethylfuran-2-one has a molecular weight of 244.25 g/mol, XLogP of 2.17, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-4-hydroxy-5,5-dimethylfuran-2-one is sourced from PubChem (CID 135440568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).