(5aR,9aR)-3-(2,4-dimethylfuran-3-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one

C22H25N3O2 — CID 88858792

IUPAC(5aR,9aR)-3-(2,4-dimethylfuran-3-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4c(C)coc4C)c3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C22H25N3O2/c1-12-11-27-13(2)17(12)18-14-8-9-16-21(3,4)20(26)15(23-6)10-22(16,5)19(14)24-25(18)7/h10-11,16H,8-9H2,1-5,7H3/t16-,22-/m0/s1
InChIKeyXGHGJWRPZBMJCT-AOMKIAJQSA-N
MW363.46 g/mol
LogP4.53
Rot. Bonds1

About (5aR,9aR)-3-(2,4-dimethylfuran-3-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one

(5aR,9aR)-3-(2,4-dimethylfuran-3-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one (PubChem CID 88858792) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is (5aR,9aR)-3-(2,4-dimethylfuran-3-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one.

Molecular Properties

Compound Name(5aR,9aR)-3-(2,4-dimethylfuran-3-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
PubChem CID88858792
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name(5aR,9aR)-3-(2,4-dimethylfuran-3-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4c(C)coc4C)c3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C22H25N3O2/c1-12-11-27-13(2)17(12)18-14-8-9-16-21(3,4)20(26)15(23-6)10-22(16,5)19(14)24-25(18)7/h10-11,16H,8-9H2,1-5,7H3/t16-,22-/m0/s1
InChIKeyXGHGJWRPZBMJCT-AOMKIAJQSA-N
XLogP4.53
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.53
H-Bond Donors ≤ 50
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)-3-(2,4-dimethylfuran-3-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one?
The IUPAC name of (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) is (5aR,9aR)-3-(2,4-dimethylfuran-3-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one.
What is the SMILES notation for (5aR,9aR)-3-(2,4-dimethylfuran-3-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one?
The canonical SMILES for (5aR,9aR)-3-(2,4-dimethylfuran-3-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one is [C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4c(C)coc4C)c3CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (5aR,9aR)-3-(2,4-dimethylfuran-3-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one?
The InChIKey is XGHGJWRPZBMJCT-AOMKIAJQSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-12-11-27-13(2)17(12)18-14-8-9-16-21(3,4)20(26)15(23-6)10-22(16,5)19(14)24-25(18)7/h10-11,16H,8-9H2,1-5,7H3/t16-,22-/m0/s1.
What are the key properties of (5aR,9aR)-3-(2,4-dimethylfuran-3-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one?
(5aR,9aR)-3-(2,4-dimethylfuran-3-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one has a molecular weight of 363.46 g/mol, XLogP of 4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-3-(2,4-dimethylfuran-3-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one is sourced from PubChem (CID 88858792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).