7-fluoro-3-(3-methoxypropyl)-1H-benzimidazol-2-one

C11H13FN2O2 — CID 117206096

IUPAC7-fluoro-3-(3-methoxypropyl)-1H-benzimidazol-2-one
SMILESCOCCCn1c(=O)[nH]c2c(F)cccc21
InChIInChI=1S/C11H13FN2O2/c1-16-7-3-6-14-9-5-2-4-8(12)10(9)13-11(14)15/h2,4-5H,3,6-7H2,1H3,(H,13,15)
InChIKeyZOVXQTVGTZKQIC-UHFFFAOYSA-N
MW224.23 g/mol
LogP1.51
Rot. Bonds4

About 7-fluoro-3-(3-methoxypropyl)-1H-benzimidazol-2-one

7-fluoro-3-(3-methoxypropyl)-1H-benzimidazol-2-one (PubChem CID 117206096) has the molecular formula C11H13FN2O2 and a molecular weight of 224.23 g/mol. Its IUPAC name is 7-fluoro-3-(3-methoxypropyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name7-fluoro-3-(3-methoxypropyl)-1H-benzimidazol-2-one
PubChem CID117206096
Molecular FormulaC11H13FN2O2
Molecular Weight224.23 g/mol
Exact Mass224.10
IUPAC Name7-fluoro-3-(3-methoxypropyl)-1H-benzimidazol-2-one
SMILESCOCCCn1c(=O)[nH]c2c(F)cccc21
InChIInChI=1S/C11H13FN2O2/c1-16-7-3-6-14-9-5-2-4-8(12)10(9)13-11(14)15/h2,4-5H,3,6-7H2,1H3,(H,13,15)
InChIKeyZOVXQTVGTZKQIC-UHFFFAOYSA-N
XLogP1.51
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-(3-methoxypropyl)-1H-benzimidazol-2-one?
The IUPAC name of 7-fluoro-3-(3-methoxypropyl)-1H-benzimidazol-2-one (CID 117206096) is 7-fluoro-3-(3-methoxypropyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 7-fluoro-3-(3-methoxypropyl)-1H-benzimidazol-2-one?
The canonical SMILES for 7-fluoro-3-(3-methoxypropyl)-1H-benzimidazol-2-one is COCCCn1c(=O)[nH]c2c(F)cccc21.
What is the InChIKey of 7-fluoro-3-(3-methoxypropyl)-1H-benzimidazol-2-one?
The InChIKey is ZOVXQTVGTZKQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O2/c1-16-7-3-6-14-9-5-2-4-8(12)10(9)13-11(14)15/h2,4-5H,3,6-7H2,1H3,(H,13,15).
What are the key properties of 7-fluoro-3-(3-methoxypropyl)-1H-benzimidazol-2-one?
7-fluoro-3-(3-methoxypropyl)-1H-benzimidazol-2-one has a molecular weight of 224.23 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-(3-methoxypropyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 117206096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).