(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-1,4,5,5a-tetrahydrobenzo[g]indazole-3,7-dione;tritiomethane

C17H23N3O2 — CID 160764250

IUPAC(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-1,4,5,5a-tetrahydrobenzo[g]indazole-3,7-dione;tritiomethane
SMILES[3H]C.[C-]#[N+]C1=C[C@]2(C)c3[nH]n(C)c(=O)c3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C16H19N3O2.CH4/c1-15(2)11-7-6-9-12(18-19(5)14(9)21)16(11,3)8-10(17-4)13(15)20;/h8,11,18H,6-7H2,1-3,5H3;1H4/t11-,16-;/m0./s1/i;1T
InChIKeyRYMAONQUFIENNO-HQTZBUAZSA-N
MW303.40 g/mol
LogP2.58
Rot. Bonds

About (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-1,4,5,5a-tetrahydrobenzo[g]indazole-3,7-dione;tritiomethane

(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-1,4,5,5a-tetrahydrobenzo[g]indazole-3,7-dione;tritiomethane (PubChem CID 160764250) has the molecular formula C17H23N3O2 and a molecular weight of 303.40 g/mol. Its IUPAC name is (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-1,4,5,5a-tetrahydrobenzo[g]indazole-3,7-dione;tritiomethane.

Molecular Properties

Compound Name(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-1,4,5,5a-tetrahydrobenzo[g]indazole-3,7-dione;tritiomethane
PubChem CID160764250
Molecular FormulaC17H23N3O2
Molecular Weight303.40 g/mol
Exact Mass303.19
IUPAC Name(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-1,4,5,5a-tetrahydrobenzo[g]indazole-3,7-dione;tritiomethane
SMILES[3H]C.[C-]#[N+]C1=C[C@]2(C)c3[nH]n(C)c(=O)c3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C16H19N3O2.CH4/c1-15(2)11-7-6-9-12(18-19(5)14(9)21)16(11,3)8-10(17-4)13(15)20;/h8,11,18H,6-7H2,1-3,5H3;1H4/t11-,16-;/m0./s1/i;1T
InChIKeyRYMAONQUFIENNO-HQTZBUAZSA-N
XLogP2.58
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-1,4,5,5a-tetrahydrobenzo[g]indazole-3,7-dione;tritiomethane with MolForge

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Related Compounds

(6aR,10aR)-9-isocyano-2,3,7,7,10a-pentamethyl-6,6a-dihydro-5H-benzo[h]quinazoline-4,8-dione
CID 88858906
(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylic acid
CID 88858919
(5aR,9aR)-3-(4-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
CID 88858893
(5aR,9aR)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
CID 88858916
(5aR,9aR)-3-(2,4-dimethylfuran-3-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
CID 88858792
(4aS,8aS)-3-isocyano-1,1,4a-trimethyl-6-methylidene-5,7,8,8a-tetrahydronaphthalen-2-one
CID 155617821
(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-naphthalen-1-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one
CID 88858786
(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one;(1S,9R,12R,14R)-12-isocyano-1,4,10,10-tetramethyl-5-phenyl-13-oxa-3,4-diazatetracyclo[7.5.0.02,6.012,14]tetradeca-2,5-dien-11-one;methane;bis(tritiomethane)
CID 159292931
(5aR,9aR)-2-acetyl-8-isocyano-6,6,9a-trimethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
CID 88858787
(5aR,9aR)-2-cyclohexyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
CID 88858749
methyl (4aR,10aR)-3-isocyano-1,1,4a-trimethyl-2,6-dioxo-8,9,10,10a-tetrahydro-7H-phenanthrene-8a-carboxylate
CID 59214818
(2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;N-methylhydroxylamine;bis(tritiomethane)
CID 158455027

Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-1,4,5,5a-tetrahydrobenzo[g]indazole-3,7-dione;tritiomethane?
The IUPAC name of (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-1,4,5,5a-tetrahydrobenzo[g]indazole-3,7-dione;tritiomethane (CID 160764250) is (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-1,4,5,5a-tetrahydrobenzo[g]indazole-3,7-dione;tritiomethane.
What is the SMILES notation for (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-1,4,5,5a-tetrahydrobenzo[g]indazole-3,7-dione;tritiomethane?
The canonical SMILES for (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-1,4,5,5a-tetrahydrobenzo[g]indazole-3,7-dione;tritiomethane is [3H]C.[C-]#[N+]C1=C[C@]2(C)c3[nH]n(C)c(=O)c3CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-1,4,5,5a-tetrahydrobenzo[g]indazole-3,7-dione;tritiomethane?
The InChIKey is RYMAONQUFIENNO-HQTZBUAZSA-N. The full InChI is InChI=1S/C16H19N3O2.CH4/c1-15(2)11-7-6-9-12(18-19(5)14(9)21)16(11,3)8-10(17-4)13(15)20;/h8,11,18H,6-7H2,1-3,5H3;1H4/t11-,16-;/m0./s1/i;1T.
What are the key properties of (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-1,4,5,5a-tetrahydrobenzo[g]indazole-3,7-dione;tritiomethane?
(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-1,4,5,5a-tetrahydrobenzo[g]indazole-3,7-dione;tritiomethane has a molecular weight of 303.40 g/mol, XLogP of 2.58, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-1,4,5,5a-tetrahydrobenzo[g]indazole-3,7-dione;tritiomethane is sourced from PubChem (CID 160764250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).