(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-ol

C15H19N3O — CID 88858946

IUPAC(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-ol
SMILES[C-]#[N+]C1=C(O)C(C)(C)[C@@H]2CCc3cn[nH]c3[C@@]2(C)C1
InChIInChI=1S/C15H19N3O/c1-14(2)11-6-5-9-8-17-18-12(9)15(11,3)7-10(16-4)13(14)19/h8,11,19H,5-7H2,1-3H3,(H,17,18)/t11-,15-/m0/s1
InChIKeyWMLAOILWAALECC-NHYWBVRUSA-N
MW257.34 g/mol
LogP3.35
Rot. Bonds

About (5aR,9aS)-8-isocyano-6,6,9a-trimethyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-ol

(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-ol (PubChem CID 88858946) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is (5aR,9aS)-8-isocyano-6,6,9a-trimethyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-ol.

Molecular Properties

Compound Name(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-ol
PubChem CID88858946
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-ol
SMILES[C-]#[N+]C1=C(O)C(C)(C)[C@@H]2CCc3cn[nH]c3[C@@]2(C)C1
InChIInChI=1S/C15H19N3O/c1-14(2)11-6-5-9-8-17-18-12(9)15(11,3)7-10(16-4)13(14)19/h8,11,19H,5-7H2,1-3H3,(H,17,18)/t11-,15-/m0/s1
InChIKeyWMLAOILWAALECC-NHYWBVRUSA-N
XLogP3.35
TPSA53.27 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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,9aS)-8-isocyano-6,6,9a-trimethyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-ol?
The IUPAC name of (5aR,9aS)-8-isocyano-6,6,9a-trimethyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-ol (CID 88858946) is (5aR,9aS)-8-isocyano-6,6,9a-trimethyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-ol.
What is the SMILES notation for (5aR,9aS)-8-isocyano-6,6,9a-trimethyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-ol?
The canonical SMILES for (5aR,9aS)-8-isocyano-6,6,9a-trimethyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-ol is [C-]#[N+]C1=C(O)C(C)(C)[C@@H]2CCc3cn[nH]c3[C@@]2(C)C1.
What is the InChIKey of (5aR,9aS)-8-isocyano-6,6,9a-trimethyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-ol?
The InChIKey is WMLAOILWAALECC-NHYWBVRUSA-N. The full InChI is InChI=1S/C15H19N3O/c1-14(2)11-6-5-9-8-17-18-12(9)15(11,3)7-10(16-4)13(14)19/h8,11,19H,5-7H2,1-3H3,(H,17,18)/t11-,15-/m0/s1.
What are the key properties of (5aR,9aS)-8-isocyano-6,6,9a-trimethyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-ol?
(5aR,9aS)-8-isocyano-6,6,9a-trimethyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-ol has a molecular weight of 257.34 g/mol, XLogP of 3.35, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-8-isocyano-6,6,9a-trimethyl-4,5,5a,9-tetrahydro-1H-benzo[g]indazol-7-ol is sourced from PubChem (CID 88858946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).