(5aR,9aR)-2-cyclohexyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one

C21H27N3O — CID 88858749

IUPAC(5aR,9aR)-2-cyclohexyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nn(C4CCCCC4)cc3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C21H27N3O/c1-20(2)17-11-10-14-13-24(15-8-6-5-7-9-15)23-18(14)21(17,3)12-16(22-4)19(20)25/h12-13,15,17H,5-11H2,1-3H3/t17-,21-/m0/s1
InChIKeyTVGJTZXEIJKZHN-UWJYYQICSA-N
MW337.47 g/mol
LogP4.62
Rot. Bonds1

About (5aR,9aR)-2-cyclohexyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one

(5aR,9aR)-2-cyclohexyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one (PubChem CID 88858749) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is (5aR,9aR)-2-cyclohexyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one.

Molecular Properties

Compound Name(5aR,9aR)-2-cyclohexyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
PubChem CID88858749
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name(5aR,9aR)-2-cyclohexyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nn(C4CCCCC4)cc3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C21H27N3O/c1-20(2)17-11-10-14-13-24(15-8-6-5-7-9-15)23-18(14)21(17,3)12-16(22-4)19(20)25/h12-13,15,17H,5-11H2,1-3H3/t17-,21-/m0/s1
InChIKeyTVGJTZXEIJKZHN-UWJYYQICSA-N
XLogP4.62
TPSA39.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-2-cyclohexyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one?
The IUPAC name of (5aR,9aR)-2-cyclohexyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one (CID 88858749) is (5aR,9aR)-2-cyclohexyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one.
What is the SMILES notation for (5aR,9aR)-2-cyclohexyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one?
The canonical SMILES for (5aR,9aR)-2-cyclohexyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one is [C-]#[N+]C1=C[C@]2(C)c3nn(C4CCCCC4)cc3CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (5aR,9aR)-2-cyclohexyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one?
The InChIKey is TVGJTZXEIJKZHN-UWJYYQICSA-N. The full InChI is InChI=1S/C21H27N3O/c1-20(2)17-11-10-14-13-24(15-8-6-5-7-9-15)23-18(14)21(17,3)12-16(22-4)19(20)25/h12-13,15,17H,5-11H2,1-3H3/t17-,21-/m0/s1.
What are the key properties of (5aR,9aR)-2-cyclohexyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one?
(5aR,9aR)-2-cyclohexyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one has a molecular weight of 337.47 g/mol, XLogP of 4.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-2-cyclohexyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one is sourced from PubChem (CID 88858749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).