7-hydroxy-4-isocyano-9a-methyl-2,9-dihydro-1H-fluoren-3-one

C15H13NO2 — CID 23545787

IUPAC7-hydroxy-4-isocyano-9a-methyl-2,9-dihydro-1H-fluoren-3-one
SMILES[C-]#[N+]C1=C2c3ccc(O)cc3CC2(C)CCC1=O
InChIInChI=1S/C15H13NO2/c1-15-6-5-12(18)14(16-2)13(15)11-4-3-10(17)7-9(11)8-15/h3-4,7,17H,5-6,8H2,1H3
InChIKeyALSSUYLAYUUZCU-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.95
Rot. Bonds

About 7-hydroxy-4-isocyano-9a-methyl-2,9-dihydro-1H-fluoren-3-one

7-hydroxy-4-isocyano-9a-methyl-2,9-dihydro-1H-fluoren-3-one (PubChem CID 23545787) has the molecular formula C15H13NO2 and a molecular weight of 239.27 g/mol. Its IUPAC name is 7-hydroxy-4-isocyano-9a-methyl-2,9-dihydro-1H-fluoren-3-one.

Molecular Properties

Compound Name7-hydroxy-4-isocyano-9a-methyl-2,9-dihydro-1H-fluoren-3-one
PubChem CID23545787
Molecular FormulaC15H13NO2
Molecular Weight239.27 g/mol
Exact Mass239.09
IUPAC Name7-hydroxy-4-isocyano-9a-methyl-2,9-dihydro-1H-fluoren-3-one
SMILES[C-]#[N+]C1=C2c3ccc(O)cc3CC2(C)CCC1=O
InChIInChI=1S/C15H13NO2/c1-15-6-5-12(18)14(16-2)13(15)11-4-3-10(17)7-9(11)8-15/h3-4,7,17H,5-6,8H2,1H3
InChIKeyALSSUYLAYUUZCU-UHFFFAOYSA-N
XLogP2.95
TPSA41.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.95
H-Bond Donors ≤ 51
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 7-hydroxy-4-isocyano-9a-methyl-2,9-dihydro-1H-fluoren-3-one?
The IUPAC name of 7-hydroxy-4-isocyano-9a-methyl-2,9-dihydro-1H-fluoren-3-one (CID 23545787) is 7-hydroxy-4-isocyano-9a-methyl-2,9-dihydro-1H-fluoren-3-one.
What is the SMILES notation for 7-hydroxy-4-isocyano-9a-methyl-2,9-dihydro-1H-fluoren-3-one?
The canonical SMILES for 7-hydroxy-4-isocyano-9a-methyl-2,9-dihydro-1H-fluoren-3-one is [C-]#[N+]C1=C2c3ccc(O)cc3CC2(C)CCC1=O.
What is the InChIKey of 7-hydroxy-4-isocyano-9a-methyl-2,9-dihydro-1H-fluoren-3-one?
The InChIKey is ALSSUYLAYUUZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2/c1-15-6-5-12(18)14(16-2)13(15)11-4-3-10(17)7-9(11)8-15/h3-4,7,17H,5-6,8H2,1H3.
What are the key properties of 7-hydroxy-4-isocyano-9a-methyl-2,9-dihydro-1H-fluoren-3-one?
7-hydroxy-4-isocyano-9a-methyl-2,9-dihydro-1H-fluoren-3-one has a molecular weight of 239.27 g/mol, XLogP of 2.95, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4-isocyano-9a-methyl-2,9-dihydro-1H-fluoren-3-one is sourced from PubChem (CID 23545787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).