(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylic acid

C17H19N3O3 — CID 88858919

IUPAC(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylic acid
SMILES[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(C(=O)O)c3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C17H19N3O3/c1-16(2)11-7-6-9-12(15(22)23)20(5)19-13(9)17(11,3)8-10(18-4)14(16)21/h8,11H,6-7H2,1-3,5H3,(H,22,23)/t11-,17-/m0/s1
InChIKeyTVGYNYGZMYFXGO-GTNSWQLSSA-N
MW313.36 g/mol
LogP2.35
Rot. Bonds1

About (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylic acid

(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylic acid (PubChem CID 88858919) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylic acid.

Molecular Properties

Compound Name(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylic acid
PubChem CID88858919
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylic acid
SMILES[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(C(=O)O)c3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C17H19N3O3/c1-16(2)11-7-6-9-12(15(22)23)20(5)19-13(9)17(11,3)8-10(18-4)14(16)21/h8,11H,6-7H2,1-3,5H3,(H,22,23)/t11-,17-/m0/s1
InChIKeyTVGYNYGZMYFXGO-GTNSWQLSSA-N
XLogP2.35
TPSA76.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylic acid?
The IUPAC name of (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylic acid (CID 88858919) is (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylic acid.
What is the SMILES notation for (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylic acid?
The canonical SMILES for (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylic acid is [C-]#[N+]C1=C[C@]2(C)c3nn(C)c(C(=O)O)c3CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylic acid?
The InChIKey is TVGYNYGZMYFXGO-GTNSWQLSSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-16(2)11-7-6-9-12(15(22)23)20(5)19-13(9)17(11,3)8-10(18-4)14(16)21/h8,11H,6-7H2,1-3,5H3,(H,22,23)/t11-,17-/m0/s1.
What are the key properties of (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylic acid?
(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylic acid has a molecular weight of 313.36 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylic acid is sourced from PubChem (CID 88858919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).