8-fluoro-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione

C15H13FO3 — CID 122194751

IUPAC8-fluoro-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione
SMILESCC1(C)CCC2=C(O1)c1ccc(F)cc1C(=O)C2=O
InChIInChI=1S/C15H13FO3/c1-15(2)6-5-10-12(17)13(18)11-7-8(16)3-4-9(11)14(10)19-15/h3-4,7H,5-6H2,1-2H3
InChIKeyNLISVJXCSAFEBY-UHFFFAOYSA-N
MW260.26 g/mol
LogP2.89
Rot. Bonds

About 8-fluoro-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione

8-fluoro-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione (PubChem CID 122194751) has the molecular formula C15H13FO3 and a molecular weight of 260.26 g/mol. Its IUPAC name is 8-fluoro-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione.

Molecular Properties

Compound Name8-fluoro-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione
PubChem CID122194751
Molecular FormulaC15H13FO3
Molecular Weight260.26 g/mol
Exact Mass260.08
IUPAC Name8-fluoro-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione
SMILESCC1(C)CCC2=C(O1)c1ccc(F)cc1C(=O)C2=O
InChIInChI=1S/C15H13FO3/c1-15(2)6-5-10-12(17)13(18)11-7-8(16)3-4-9(11)14(10)19-15/h3-4,7H,5-6H2,1-2H3
InChIKeyNLISVJXCSAFEBY-UHFFFAOYSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
The IUPAC name of 8-fluoro-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione (CID 122194751) is 8-fluoro-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione.
What is the SMILES notation for 8-fluoro-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
The canonical SMILES for 8-fluoro-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione is CC1(C)CCC2=C(O1)c1ccc(F)cc1C(=O)C2=O.
What is the InChIKey of 8-fluoro-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
The InChIKey is NLISVJXCSAFEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO3/c1-15(2)6-5-10-12(17)13(18)11-7-8(16)3-4-9(11)14(10)19-15/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 8-fluoro-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
8-fluoro-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione has a molecular weight of 260.26 g/mol, XLogP of 2.89, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione is sourced from PubChem (CID 122194751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).