(4aS,8aS)-3-isocyano-1,1,4a-trimethyl-6-methylidene-5,7,8,8a-tetrahydronaphthalen-2-one

C15H19NO — CID 155617821

IUPAC(4aS,8aS)-3-isocyano-1,1,4a-trimethyl-6-methylidene-5,7,8,8a-tetrahydronaphthalen-2-one
SMILES[C-]#[N+]C1=C[C@@]2(C)CC(=C)CC[C@@H]2C(C)(C)C1=O
InChIInChI=1S/C15H19NO/c1-10-6-7-12-14(2,3)13(17)11(16-5)9-15(12,4)8-10/h9,12H,1,6-8H2,2-4H3/t12-,15-/m1/s1
InChIKeyNTFIXPDKJIKRSS-IUODEOHRSA-N
MW229.32 g/mol
LogP3.76
Rot. Bonds

About (4aS,8aS)-3-isocyano-1,1,4a-trimethyl-6-methylidene-5,7,8,8a-tetrahydronaphthalen-2-one

(4aS,8aS)-3-isocyano-1,1,4a-trimethyl-6-methylidene-5,7,8,8a-tetrahydronaphthalen-2-one (PubChem CID 155617821) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is (4aS,8aS)-3-isocyano-1,1,4a-trimethyl-6-methylidene-5,7,8,8a-tetrahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aS,8aS)-3-isocyano-1,1,4a-trimethyl-6-methylidene-5,7,8,8a-tetrahydronaphthalen-2-one
PubChem CID155617821
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name(4aS,8aS)-3-isocyano-1,1,4a-trimethyl-6-methylidene-5,7,8,8a-tetrahydronaphthalen-2-one
SMILES[C-]#[N+]C1=C[C@@]2(C)CC(=C)CC[C@@H]2C(C)(C)C1=O
InChIInChI=1S/C15H19NO/c1-10-6-7-12-14(2,3)13(17)11(16-5)9-15(12,4)8-10/h9,12H,1,6-8H2,2-4H3/t12-,15-/m1/s1
InChIKeyNTFIXPDKJIKRSS-IUODEOHRSA-N
XLogP3.76
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4aS,8aS)-2-(cyclopropanecarbonyl)-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one
CID 153279278
(4aR,8aR)-7-isocyano-5,5,8a-trimethyl-2-pyrimidin-2-yl-1,3,4,4a-tetrahydroisoquinolin-6-one
CID 153279252
(2S,4aR,8aS)-6-isocyano-2,4a,8,8-tetramethyl-4,8a-dihydrochromene-3,7-dione
CID 153302243
(4aS,8aS)-2-benzoyl-7-isocyano-5,5,8a-trimethyl-1,3,4,4a-tetrahydroisoquinolin-6-one
CID 153279208
(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-1,4,5,5a-tetrahydrobenzo[g]indazole-3,7-dione;tritiomethane
CID 160764250
tert-butyl (5aS,9aS)-7-isocyano-5a,9,9-trimethyl-8-oxo-2,4,5,9a-tetrahydro-1H-3-benzazepine-3-carboxylate
CID 153279153
(6aR,10aR)-9-isocyano-2,3,7,7,10a-pentamethyl-6,6a-dihydro-5H-benzo[h]quinazoline-4,8-dione
CID 88858906
(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylic acid
CID 88858919
(5aR,9aR)-2-cyclohexyl-8-isocyano-6,6,9a-trimethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
CID 88858749
(5aR,9aR)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
CID 88858916
(2R,4aS,8aR)-6-isocyano-4a,8,8-trimethyl-2-propan-2-yl-2,3,4,8a-tetrahydrochromen-7-one
CID 153302234
(5aR,9aR)-3-(4-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
CID 88858893

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-3-isocyano-1,1,4a-trimethyl-6-methylidene-5,7,8,8a-tetrahydronaphthalen-2-one?
The IUPAC name of (4aS,8aS)-3-isocyano-1,1,4a-trimethyl-6-methylidene-5,7,8,8a-tetrahydronaphthalen-2-one (CID 155617821) is (4aS,8aS)-3-isocyano-1,1,4a-trimethyl-6-methylidene-5,7,8,8a-tetrahydronaphthalen-2-one.
What is the SMILES notation for (4aS,8aS)-3-isocyano-1,1,4a-trimethyl-6-methylidene-5,7,8,8a-tetrahydronaphthalen-2-one?
The canonical SMILES for (4aS,8aS)-3-isocyano-1,1,4a-trimethyl-6-methylidene-5,7,8,8a-tetrahydronaphthalen-2-one is [C-]#[N+]C1=C[C@@]2(C)CC(=C)CC[C@@H]2C(C)(C)C1=O.
What is the InChIKey of (4aS,8aS)-3-isocyano-1,1,4a-trimethyl-6-methylidene-5,7,8,8a-tetrahydronaphthalen-2-one?
The InChIKey is NTFIXPDKJIKRSS-IUODEOHRSA-N. The full InChI is InChI=1S/C15H19NO/c1-10-6-7-12-14(2,3)13(17)11(16-5)9-15(12,4)8-10/h9,12H,1,6-8H2,2-4H3/t12-,15-/m1/s1.
What are the key properties of (4aS,8aS)-3-isocyano-1,1,4a-trimethyl-6-methylidene-5,7,8,8a-tetrahydronaphthalen-2-one?
(4aS,8aS)-3-isocyano-1,1,4a-trimethyl-6-methylidene-5,7,8,8a-tetrahydronaphthalen-2-one has a molecular weight of 229.32 g/mol, XLogP of 3.76, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-3-isocyano-1,1,4a-trimethyl-6-methylidene-5,7,8,8a-tetrahydronaphthalen-2-one is sourced from PubChem (CID 155617821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).