(5aS,6S,9aS)-3-bromo-8-isocyano-2,6,9a-trimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one

C15H18BrN3O — CID 88858993

IUPAC(5aS,6S,9aS)-3-bromo-8-isocyano-2,6,9a-trimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one
SMILES[C-]#[N+]C1C[C@]2(C)c3nn(C)c(Br)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C15H18BrN3O/c1-8-10-6-5-9-13(18-19(4)14(9)16)15(10,2)7-11(17-3)12(8)20/h8,10-11H,5-7H2,1-2,4H3/t8-,10-,11?,15-/m0/s1
InChIKeyLQESOVMAEJADBC-MKSJBLLRSA-N
MW336.23 g/mol
LogP2.90
Rot. Bonds

About (5aS,6S,9aS)-3-bromo-8-isocyano-2,6,9a-trimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one

(5aS,6S,9aS)-3-bromo-8-isocyano-2,6,9a-trimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one (PubChem CID 88858993) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is (5aS,6S,9aS)-3-bromo-8-isocyano-2,6,9a-trimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one.

Molecular Properties

Compound Name(5aS,6S,9aS)-3-bromo-8-isocyano-2,6,9a-trimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one
PubChem CID88858993
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name(5aS,6S,9aS)-3-bromo-8-isocyano-2,6,9a-trimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one
SMILES[C-]#[N+]C1C[C@]2(C)c3nn(C)c(Br)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C15H18BrN3O/c1-8-10-6-5-9-13(18-19(4)14(9)16)15(10,2)7-11(17-3)12(8)20/h8,10-11H,5-7H2,1-2,4H3/t8-,10-,11?,15-/m0/s1
InChIKeyLQESOVMAEJADBC-MKSJBLLRSA-N
XLogP2.90
TPSA39.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (5aS,6S,9aS)-3-bromo-8-isocyano-2,6,9a-trimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one with MolForge

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Related Compounds

(5aS,6S,9aS)-8-isocyano-2,6,9a-trimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one
CID 88858998
(5aS,6S,9aS)-8-isocyano-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazol-7-one
CID 140868791
(5aS,9aS)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2,6,9a-trimethyl-7-oxo-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile
CID 134231871
(6aR,7R,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(3-phenyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
CID 153485658
(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
(5aS,6S,9aS)-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one;(5aS,6S,10aS)-2,6,10a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole;(5'aS,6'S,9'aS)-2',6',9'a-trimethyl-3'-(5-methyl-1,3,4-oxadiazol-2-yl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5'aS,6'S,9'aS)-2',6',9'a-trimethyl-3'-(2-methyltetrazol-5-yl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole];(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one;(5aS,6S,9aS)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one
CID 157413338
(6aS,7S,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbaldehyde
CID 123770266
bis((5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one);(5aR,6R,9aS)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;ethane;N-methylhydroxylamine
CID 158451561
(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
(6aS,7S,10aS)-2,4-diethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2,4-diethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,9Z,10aS)-2,4-diethoxy-9-(hydroxymethylidene)-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aS)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;methane;N-methylhydroxylamine;tritiomethane
CID 167587055
(7-amino-3-bromo-2-methyl-5,6-dihydro-4H-indazol-7-yl)methanol
CID 83913330
(6aS,7S,9Z,10aS)-4-methoxy-9-(methoxymethylidene)-2,7,10a-trimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one
CID 163877885

Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9aS)-3-bromo-8-isocyano-2,6,9a-trimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one?
The IUPAC name of (5aS,6S,9aS)-3-bromo-8-isocyano-2,6,9a-trimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one (CID 88858993) is (5aS,6S,9aS)-3-bromo-8-isocyano-2,6,9a-trimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one.
What is the SMILES notation for (5aS,6S,9aS)-3-bromo-8-isocyano-2,6,9a-trimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one?
The canonical SMILES for (5aS,6S,9aS)-3-bromo-8-isocyano-2,6,9a-trimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one is [C-]#[N+]C1C[C@]2(C)c3nn(C)c(Br)c3CC[C@H]2[C@H](C)C1=O.
What is the InChIKey of (5aS,6S,9aS)-3-bromo-8-isocyano-2,6,9a-trimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one?
The InChIKey is LQESOVMAEJADBC-MKSJBLLRSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-8-10-6-5-9-13(18-19(4)14(9)16)15(10,2)7-11(17-3)12(8)20/h8,10-11H,5-7H2,1-2,4H3/t8-,10-,11?,15-/m0/s1.
What are the key properties of (5aS,6S,9aS)-3-bromo-8-isocyano-2,6,9a-trimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one?
(5aS,6S,9aS)-3-bromo-8-isocyano-2,6,9a-trimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one has a molecular weight of 336.23 g/mol, XLogP of 2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aS)-3-bromo-8-isocyano-2,6,9a-trimethyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one is sourced from PubChem (CID 88858993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).