(5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one

C19H23N5O2 — CID 88858979

IUPAC(5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one
SMILES[C-]#[N+]C1C[C@]2(C)c3nn(C)c(-c4nnc(C)o4)c3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C19H23N5O2/c1-10-21-22-17(26-10)14-11-7-8-13-18(2,3)16(25)12(20-5)9-19(13,4)15(11)23-24(14)6/h12-13H,7-9H2,1-4,6H3/t12?,13-,19-/m0/s1
InChIKeyIKIWBEQEVVRXQT-SVAVKZNOSA-N
MW353.43 g/mol
LogP2.89
Rot. Bonds1

About (5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one

(5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one (PubChem CID 88858979) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is (5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one.

Molecular Properties

Compound Name(5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one
PubChem CID88858979
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name(5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one
SMILES[C-]#[N+]C1C[C@]2(C)c3nn(C)c(-c4nnc(C)o4)c3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C19H23N5O2/c1-10-21-22-17(26-10)14-11-7-8-13-18(2,3)16(25)12(20-5)9-19(13,4)15(11)23-24(14)6/h12-13H,7-9H2,1-4,6H3/t12?,13-,19-/m0/s1
InChIKeyIKIWBEQEVVRXQT-SVAVKZNOSA-N
XLogP2.89
TPSA78.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one?
The IUPAC name of (5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one (CID 88858979) is (5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one.
What is the SMILES notation for (5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one?
The canonical SMILES for (5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one is [C-]#[N+]C1C[C@]2(C)c3nn(C)c(-c4nnc(C)o4)c3CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one?
The InChIKey is IKIWBEQEVVRXQT-SVAVKZNOSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-10-21-22-17(26-10)14-11-7-8-13-18(2,3)16(25)12(20-5)9-19(13,4)15(11)23-24(14)6/h12-13H,7-9H2,1-4,6H3/t12?,13-,19-/m0/s1.
What are the key properties of (5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one?
(5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one has a molecular weight of 353.43 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one is sourced from PubChem (CID 88858979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).