5-fluoro-6-(1-isocyanocyclopropyl)-1,3-benzodioxole

C11H8FNO2 — CID 59129226

IUPAC5-fluoro-6-(1-isocyanocyclopropyl)-1,3-benzodioxole
SMILES[C-]#[N+]C1(c2cc3c(cc2F)OCO3)CC1
InChIInChI=1S/C11H8FNO2/c1-13-11(2-3-11)7-4-9-10(5-8(7)12)15-6-14-9/h4-5H,2-3,6H2
InChIKeyLPKPWZOJEJVVIF-UHFFFAOYSA-N
MW205.19 g/mol
LogP2.46
Rot. Bonds1

About 5-fluoro-6-(1-isocyanocyclopropyl)-1,3-benzodioxole

5-fluoro-6-(1-isocyanocyclopropyl)-1,3-benzodioxole (PubChem CID 59129226) has the molecular formula C11H8FNO2 and a molecular weight of 205.19 g/mol. Its IUPAC name is 5-fluoro-6-(1-isocyanocyclopropyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-fluoro-6-(1-isocyanocyclopropyl)-1,3-benzodioxole
PubChem CID59129226
Molecular FormulaC11H8FNO2
Molecular Weight205.19 g/mol
Exact Mass205.05
IUPAC Name5-fluoro-6-(1-isocyanocyclopropyl)-1,3-benzodioxole
SMILES[C-]#[N+]C1(c2cc3c(cc2F)OCO3)CC1
InChIInChI=1S/C11H8FNO2/c1-13-11(2-3-11)7-4-9-10(5-8(7)12)15-6-14-9/h4-5H,2-3,6H2
InChIKeyLPKPWZOJEJVVIF-UHFFFAOYSA-N
XLogP2.46
TPSA22.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.19
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-(1-isocyanocyclopropyl)-1,3-benzodioxole?
The IUPAC name of 5-fluoro-6-(1-isocyanocyclopropyl)-1,3-benzodioxole (CID 59129226) is 5-fluoro-6-(1-isocyanocyclopropyl)-1,3-benzodioxole.
What is the SMILES notation for 5-fluoro-6-(1-isocyanocyclopropyl)-1,3-benzodioxole?
The canonical SMILES for 5-fluoro-6-(1-isocyanocyclopropyl)-1,3-benzodioxole is [C-]#[N+]C1(c2cc3c(cc2F)OCO3)CC1.
What is the InChIKey of 5-fluoro-6-(1-isocyanocyclopropyl)-1,3-benzodioxole?
The InChIKey is LPKPWZOJEJVVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FNO2/c1-13-11(2-3-11)7-4-9-10(5-8(7)12)15-6-14-9/h4-5H,2-3,6H2.
What are the key properties of 5-fluoro-6-(1-isocyanocyclopropyl)-1,3-benzodioxole?
5-fluoro-6-(1-isocyanocyclopropyl)-1,3-benzodioxole has a molecular weight of 205.19 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-(1-isocyanocyclopropyl)-1,3-benzodioxole is sourced from PubChem (CID 59129226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).