(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;tritiomethane

C19H23N5O2 — CID 160820098

IUPAC(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;tritiomethane
SMILES[3H]C.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4nnc(C)o4)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C18H19N5O2.CH4/c1-9-12-7-6-11-14(17-21-20-10(2)25-17)23(5)22-16(11)18(12,3)8-13(19-4)15(9)24;/h8-9,12H,6-7H2,1-3,5H3;1H4/t9-,12-,18-;/m0./s1/i;1T
InChIKeySFKUMXQUCQILHW-ITNRCXIXSA-N
MW355.43 g/mol
LogP3.26
Rot. Bonds1

About (5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;tritiomethane

(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;tritiomethane (PubChem CID 160820098) has the molecular formula C19H23N5O2 and a molecular weight of 355.43 g/mol. Its IUPAC name is (5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;tritiomethane.

Molecular Properties

Compound Name(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;tritiomethane
PubChem CID160820098
Molecular FormulaC19H23N5O2
Molecular Weight355.43 g/mol
Exact Mass355.19
IUPAC Name(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;tritiomethane
SMILES[3H]C.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4nnc(C)o4)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C18H19N5O2.CH4/c1-9-12-7-6-11-14(17-21-20-10(2)25-17)23(5)22-16(11)18(12,3)8-13(19-4)15(9)24;/h8-9,12H,6-7H2,1-3,5H3;1H4/t9-,12-,18-;/m0./s1/i;1T
InChIKeySFKUMXQUCQILHW-ITNRCXIXSA-N
XLogP3.26
TPSA78.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.26
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 (5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;tritiomethane?
The IUPAC name of (5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;tritiomethane (CID 160820098) is (5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;tritiomethane.
What is the SMILES notation for (5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;tritiomethane?
The canonical SMILES for (5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;tritiomethane is [3H]C.[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4nnc(C)o4)c3CC[C@H]2[C@H](C)C1=O.
What is the InChIKey of (5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;tritiomethane?
The InChIKey is SFKUMXQUCQILHW-ITNRCXIXSA-N. The full InChI is InChI=1S/C18H19N5O2.CH4/c1-9-12-7-6-11-14(17-21-20-10(2)25-17)23(5)22-16(11)18(12,3)8-13(19-4)15(9)24;/h8-9,12H,6-7H2,1-3,5H3;1H4/t9-,12-,18-;/m0./s1/i;1T.
What are the key properties of (5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;tritiomethane?
(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;tritiomethane has a molecular weight of 355.43 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;tritiomethane is sourced from PubChem (CID 160820098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).