1-(6,6-difluoro-[1,3]dioxolo[4,5-f]benzimidazol-2-yl)ethanone

C10H6F2N2O3 — CID 18691499

IUPAC1-(6,6-difluoro-[1,3]dioxolo[4,5-f]benzimidazol-2-yl)ethanone
SMILESCC(=O)C1Oc2cc3c(cc2O1)=NC(F)(F)N=3
InChIInChI=1S/C10H6F2N2O3/c1-4(15)9-16-7-2-5-6(3-8(7)17-9)14-10(11,12)13-5/h2-3,9H,1H3
InChIKeyCMIBJKSMZKECCH-UHFFFAOYSA-N
MW240.16 g/mol
LogP0.18
Rot. Bonds1

About 1-(6,6-difluoro-[1,3]dioxolo[4,5-f]benzimidazol-2-yl)ethanone

1-(6,6-difluoro-[1,3]dioxolo[4,5-f]benzimidazol-2-yl)ethanone (PubChem CID 18691499) has the molecular formula C10H6F2N2O3 and a molecular weight of 240.16 g/mol. Its IUPAC name is 1-(6,6-difluoro-[1,3]dioxolo[4,5-f]benzimidazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(6,6-difluoro-[1,3]dioxolo[4,5-f]benzimidazol-2-yl)ethanone
PubChem CID18691499
Molecular FormulaC10H6F2N2O3
Molecular Weight240.16 g/mol
Exact Mass240.03
IUPAC Name1-(6,6-difluoro-[1,3]dioxolo[4,5-f]benzimidazol-2-yl)ethanone
SMILESCC(=O)C1Oc2cc3c(cc2O1)=NC(F)(F)N=3
InChIInChI=1S/C10H6F2N2O3/c1-4(15)9-16-7-2-5-6(3-8(7)17-9)14-10(11,12)13-5/h2-3,9H,1H3
InChIKeyCMIBJKSMZKECCH-UHFFFAOYSA-N
XLogP0.18
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.16
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6,6-difluoro-[1,3]dioxolo[4,5-f]benzimidazol-2-yl)ethanone?
The IUPAC name of 1-(6,6-difluoro-[1,3]dioxolo[4,5-f]benzimidazol-2-yl)ethanone (CID 18691499) is 1-(6,6-difluoro-[1,3]dioxolo[4,5-f]benzimidazol-2-yl)ethanone.
What is the SMILES notation for 1-(6,6-difluoro-[1,3]dioxolo[4,5-f]benzimidazol-2-yl)ethanone?
The canonical SMILES for 1-(6,6-difluoro-[1,3]dioxolo[4,5-f]benzimidazol-2-yl)ethanone is CC(=O)C1Oc2cc3c(cc2O1)=NC(F)(F)N=3.
What is the InChIKey of 1-(6,6-difluoro-[1,3]dioxolo[4,5-f]benzimidazol-2-yl)ethanone?
The InChIKey is CMIBJKSMZKECCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F2N2O3/c1-4(15)9-16-7-2-5-6(3-8(7)17-9)14-10(11,12)13-5/h2-3,9H,1H3.
What are the key properties of 1-(6,6-difluoro-[1,3]dioxolo[4,5-f]benzimidazol-2-yl)ethanone?
1-(6,6-difluoro-[1,3]dioxolo[4,5-f]benzimidazol-2-yl)ethanone has a molecular weight of 240.16 g/mol, XLogP of 0.18, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6-difluoro-[1,3]dioxolo[4,5-f]benzimidazol-2-yl)ethanone is sourced from PubChem (CID 18691499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).