(5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol

C16H21N3O — CID 88858934

IUPAC(5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol
SMILES[C-]#[N+]C1=C(O)C(C)(C)[C@@H]2CCc3cn(C)nc3[C@@]2(C)C1
InChIInChI=1S/C16H21N3O/c1-15(2)12-7-6-10-9-19(5)18-13(10)16(12,3)8-11(17-4)14(15)20/h9,12,20H,6-8H2,1-3,5H3/t12-,16-/m0/s1
InChIKeyHXHKOVCNGGTPPR-LRDDRELGSA-N
MW271.36 g/mol
LogP3.36
Rot. Bonds

About (5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol

(5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol (PubChem CID 88858934) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is (5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol.

Molecular Properties

Compound Name(5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol
PubChem CID88858934
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name(5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol
SMILES[C-]#[N+]C1=C(O)C(C)(C)[C@@H]2CCc3cn(C)nc3[C@@]2(C)C1
InChIInChI=1S/C16H21N3O/c1-15(2)12-7-6-10-9-19(5)18-13(10)16(12,3)8-11(17-4)14(15)20/h9,12,20H,6-8H2,1-3,5H3/t12-,16-/m0/s1
InChIKeyHXHKOVCNGGTPPR-LRDDRELGSA-N
XLogP3.36
TPSA42.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(5aR,9aS)-7-hydroxy-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-4,5,5a,9-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 68179311
(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol
CID 88858943
(5aR,9aS)-7-hydroxy-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-4,5,5a,7-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 132095560
(5aR,9aS)-6,6,9a-trimethyl-2-(2,2,2-trifluoroethyl)-4,5,5a,7,8,9-hexahydrobenzo[g]indazol-7-ol
CID 134231805
(5aR,9aS)-7-hydroxy-2,9a-dimethylspiro[4,5,5a,9-tetrahydrobenzo[g]indazole-6,1'-cyclopentane]-8-carbonitrile
CID 68178247
(5aR,9aS)-2-tert-butyl-7-hydroxy-6,6,9a-trimethyl-4,5,5a,9-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 68178383
(5aR,9aS)-7-hydroxy-2-(2-hydroxyethyl)-6,6,9a-trimethyl-4,5,5a,9-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 68178674
(5aR,9aS)-7-hydroxy-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 68179021
(5aR,9aS)-2-cyclohexyl-7-hydroxy-6,6,9a-trimethyl-4,5,5a,9-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 68179128
(5aR,9aS)-7-hydroxy-1,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 68179310
(5aR,9aS)-7-hydroxy-2,3,6,6,9a-pentamethyl-4,5,5a,9-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 68179314
(5aS,6S,9aS)-7-hydroxy-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazole-8-carbonitrile
CID 68179317

Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol?
The IUPAC name of (5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol (CID 88858934) is (5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol.
What is the SMILES notation for (5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol?
The canonical SMILES for (5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol is [C-]#[N+]C1=C(O)C(C)(C)[C@@H]2CCc3cn(C)nc3[C@@]2(C)C1.
What is the InChIKey of (5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol?
The InChIKey is HXHKOVCNGGTPPR-LRDDRELGSA-N. The full InChI is InChI=1S/C16H21N3O/c1-15(2)12-7-6-10-9-19(5)18-13(10)16(12,3)8-11(17-4)14(15)20/h9,12,20H,6-8H2,1-3,5H3/t12-,16-/m0/s1.
What are the key properties of (5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol?
(5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol has a molecular weight of 271.36 g/mol, XLogP of 3.36, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-4,5,5a,9-tetrahydrobenzo[g]indazol-7-ol is sourced from PubChem (CID 88858934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).