3-[(7-fluoro-8-isocyano-3,4-dihydro-2H-chromen-5-yl)oxy]pyridazine

C14H10FN3O2 — CID 171417526

IUPAC3-[(7-fluoro-8-isocyano-3,4-dihydro-2H-chromen-5-yl)oxy]pyridazine
SMILES[C-]#[N+]c1c(F)cc(Oc2cccnn2)c2c1OCCC2
InChIInChI=1S/C14H10FN3O2/c1-16-13-10(15)8-11(9-4-3-7-19-14(9)13)20-12-5-2-6-17-18-12/h2,5-6,8H,3-4,7H2
InChIKeySSNFTKOUMLUDGC-UHFFFAOYSA-N
MW271.25 g/mol
LogP3.28
Rot. Bonds2

About 3-[(7-fluoro-8-isocyano-3,4-dihydro-2H-chromen-5-yl)oxy]pyridazine

3-[(7-fluoro-8-isocyano-3,4-dihydro-2H-chromen-5-yl)oxy]pyridazine (PubChem CID 171417526) has the molecular formula C14H10FN3O2 and a molecular weight of 271.25 g/mol. Its IUPAC name is 3-[(7-fluoro-8-isocyano-3,4-dihydro-2H-chromen-5-yl)oxy]pyridazine.

Molecular Properties

Compound Name3-[(7-fluoro-8-isocyano-3,4-dihydro-2H-chromen-5-yl)oxy]pyridazine
PubChem CID171417526
Molecular FormulaC14H10FN3O2
Molecular Weight271.25 g/mol
Exact Mass271.08
IUPAC Name3-[(7-fluoro-8-isocyano-3,4-dihydro-2H-chromen-5-yl)oxy]pyridazine
SMILES[C-]#[N+]c1c(F)cc(Oc2cccnn2)c2c1OCCC2
InChIInChI=1S/C14H10FN3O2/c1-16-13-10(15)8-11(9-4-3-7-19-14(9)13)20-12-5-2-6-17-18-12/h2,5-6,8H,3-4,7H2
InChIKeySSNFTKOUMLUDGC-UHFFFAOYSA-N
XLogP3.28
TPSA48.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[(7-fluoro-8-isocyano-3,4-dihydro-2H-chromen-5-yl)oxy]pyridazine?
The IUPAC name of 3-[(7-fluoro-8-isocyano-3,4-dihydro-2H-chromen-5-yl)oxy]pyridazine (CID 171417526) is 3-[(7-fluoro-8-isocyano-3,4-dihydro-2H-chromen-5-yl)oxy]pyridazine.
What is the SMILES notation for 3-[(7-fluoro-8-isocyano-3,4-dihydro-2H-chromen-5-yl)oxy]pyridazine?
The canonical SMILES for 3-[(7-fluoro-8-isocyano-3,4-dihydro-2H-chromen-5-yl)oxy]pyridazine is [C-]#[N+]c1c(F)cc(Oc2cccnn2)c2c1OCCC2.
What is the InChIKey of 3-[(7-fluoro-8-isocyano-3,4-dihydro-2H-chromen-5-yl)oxy]pyridazine?
The InChIKey is SSNFTKOUMLUDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O2/c1-16-13-10(15)8-11(9-4-3-7-19-14(9)13)20-12-5-2-6-17-18-12/h2,5-6,8H,3-4,7H2.
What are the key properties of 3-[(7-fluoro-8-isocyano-3,4-dihydro-2H-chromen-5-yl)oxy]pyridazine?
3-[(7-fluoro-8-isocyano-3,4-dihydro-2H-chromen-5-yl)oxy]pyridazine has a molecular weight of 271.25 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-fluoro-8-isocyano-3,4-dihydro-2H-chromen-5-yl)oxy]pyridazine is sourced from PubChem (CID 171417526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).