5-fluoro-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromene-6-carbonitrile

C12H10FNO2 — CID 18783125

IUPAC5-fluoro-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromene-6-carbonitrile
SMILESCC1(C)Oc2cc(F)c(C#N)cc2C2OC21
InChIInChI=1S/C12H10FNO2/c1-12(2)11-10(15-11)7-3-6(5-14)8(13)4-9(7)16-12/h3-4,10-11H,1-2H3
InChIKeyNIXHGKABIGRLAG-UHFFFAOYSA-N
MW219.21 g/mol
LogP2.31
Rot. Bonds

About 5-fluoro-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromene-6-carbonitrile

5-fluoro-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromene-6-carbonitrile (PubChem CID 18783125) has the molecular formula C12H10FNO2 and a molecular weight of 219.21 g/mol. Its IUPAC name is 5-fluoro-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromene-6-carbonitrile.

Molecular Properties

Compound Name5-fluoro-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromene-6-carbonitrile
PubChem CID18783125
Molecular FormulaC12H10FNO2
Molecular Weight219.21 g/mol
Exact Mass219.07
IUPAC Name5-fluoro-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromene-6-carbonitrile
SMILESCC1(C)Oc2cc(F)c(C#N)cc2C2OC21
InChIInChI=1S/C12H10FNO2/c1-12(2)11-10(15-11)7-3-6(5-14)8(13)4-9(7)16-12/h3-4,10-11H,1-2H3
InChIKeyNIXHGKABIGRLAG-UHFFFAOYSA-N
XLogP2.31
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromene-6-carbonitrile?
The IUPAC name of 5-fluoro-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromene-6-carbonitrile (CID 18783125) is 5-fluoro-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromene-6-carbonitrile.
What is the SMILES notation for 5-fluoro-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromene-6-carbonitrile?
The canonical SMILES for 5-fluoro-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromene-6-carbonitrile is CC1(C)Oc2cc(F)c(C#N)cc2C2OC21.
What is the InChIKey of 5-fluoro-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromene-6-carbonitrile?
The InChIKey is NIXHGKABIGRLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO2/c1-12(2)11-10(15-11)7-3-6(5-14)8(13)4-9(7)16-12/h3-4,10-11H,1-2H3.
What are the key properties of 5-fluoro-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromene-6-carbonitrile?
5-fluoro-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromene-6-carbonitrile has a molecular weight of 219.21 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromene-6-carbonitrile is sourced from PubChem (CID 18783125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).