(5aS,6S,9aS)-8-isocyano-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-ol

C15H19N3O — CID 88858957

IUPAC(5aS,6S,9aS)-8-isocyano-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-ol
SMILES[C-]#[N+]C1=C(O)[C@@H](C)[C@@H]2CCc3cn(C)nc3[C@@]2(C)C1
InChIInChI=1S/C15H19N3O/c1-9-11-6-5-10-8-18(4)17-14(10)15(11,2)7-12(16-3)13(9)19/h8-9,11,19H,5-7H2,1-2,4H3/t9-,11-,15-/m0/s1
InChIKeyQIJTWEUHAJTGLO-ZSGNIPIJSA-N
MW257.34 g/mol
LogP2.97
Rot. Bonds

About (5aS,6S,9aS)-8-isocyano-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-ol

(5aS,6S,9aS)-8-isocyano-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-ol (PubChem CID 88858957) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is (5aS,6S,9aS)-8-isocyano-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-ol.

Molecular Properties

Compound Name(5aS,6S,9aS)-8-isocyano-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-ol
PubChem CID88858957
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name(5aS,6S,9aS)-8-isocyano-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-ol
SMILES[C-]#[N+]C1=C(O)[C@@H](C)[C@@H]2CCc3cn(C)nc3[C@@]2(C)C1
InChIInChI=1S/C15H19N3O/c1-9-11-6-5-10-8-18(4)17-14(10)15(11,2)7-12(16-3)13(9)19/h8-9,11,19H,5-7H2,1-2,4H3/t9-,11-,15-/m0/s1
InChIKeyQIJTWEUHAJTGLO-ZSGNIPIJSA-N
XLogP2.97
TPSA42.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.97
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 (5aS,6S,9aS)-8-isocyano-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-ol?
The IUPAC name of (5aS,6S,9aS)-8-isocyano-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-ol (CID 88858957) is (5aS,6S,9aS)-8-isocyano-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-ol.
What is the SMILES notation for (5aS,6S,9aS)-8-isocyano-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-ol?
The canonical SMILES for (5aS,6S,9aS)-8-isocyano-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-ol is [C-]#[N+]C1=C(O)[C@@H](C)[C@@H]2CCc3cn(C)nc3[C@@]2(C)C1.
What is the InChIKey of (5aS,6S,9aS)-8-isocyano-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-ol?
The InChIKey is QIJTWEUHAJTGLO-ZSGNIPIJSA-N. The full InChI is InChI=1S/C15H19N3O/c1-9-11-6-5-10-8-18(4)17-14(10)15(11,2)7-12(16-3)13(9)19/h8-9,11,19H,5-7H2,1-2,4H3/t9-,11-,15-/m0/s1.
What are the key properties of (5aS,6S,9aS)-8-isocyano-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-ol?
(5aS,6S,9aS)-8-isocyano-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-ol has a molecular weight of 257.34 g/mol, XLogP of 2.97, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aS)-8-isocyano-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-ol is sourced from PubChem (CID 88858957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).