(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one

C17H18F3N3O — CID 88858887

IUPAC(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nn(CC(F)(F)F)cc3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C17H18F3N3O/c1-15(2)12-6-5-10-8-23(9-17(18,19)20)22-13(10)16(12,3)7-11(21-4)14(15)24/h7-8,12H,5-6,9H2,1-3H3/t12-,16-/m0/s1
InChIKeyYRCUPKCKYNQSGT-LRDDRELGSA-N
MW337.35 g/mol
LogP3.68
Rot. Bonds1

About (5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one

(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one (PubChem CID 88858887) has the molecular formula C17H18F3N3O and a molecular weight of 337.35 g/mol. Its IUPAC name is (5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one.

Molecular Properties

Compound Name(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one
PubChem CID88858887
Molecular FormulaC17H18F3N3O
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC Name(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nn(CC(F)(F)F)cc3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C17H18F3N3O/c1-15(2)12-6-5-10-8-23(9-17(18,19)20)22-13(10)16(12,3)7-11(21-4)14(15)24/h7-8,12H,5-6,9H2,1-3H3/t12-,16-/m0/s1
InChIKeyYRCUPKCKYNQSGT-LRDDRELGSA-N
XLogP3.68
TPSA39.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one?
The IUPAC name of (5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one (CID 88858887) is (5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one.
What is the SMILES notation for (5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one?
The canonical SMILES for (5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one is [C-]#[N+]C1=C[C@]2(C)c3nn(CC(F)(F)F)cc3CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one?
The InChIKey is YRCUPKCKYNQSGT-LRDDRELGSA-N. The full InChI is InChI=1S/C17H18F3N3O/c1-15(2)12-6-5-10-8-23(9-17(18,19)20)22-13(10)16(12,3)7-11(21-4)14(15)24/h7-8,12H,5-6,9H2,1-3H3/t12-,16-/m0/s1.
What are the key properties of (5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one?
(5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one has a molecular weight of 337.35 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-8-isocyano-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-5,5a-dihydro-4H-benzo[g]indazol-7-one is sourced from PubChem (CID 88858887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).