(1R,4aS,8aS)-4-isocyano-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene

C16H25N — CID 164684197

IUPAC(1R,4aS,8aS)-4-isocyano-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
SMILES[C-]#[N+]C1(C)CC[C@H](C(C)C)[C@H]2C=C(C)CC[C@@H]21
InChIInChI=1S/C16H25N/c1-11(2)13-8-9-16(4,17-5)15-7-6-12(3)10-14(13)15/h10-11,13-15H,6-9H2,1-4H3/t13-,14-,15+,16?/m1/s1
InChIKeyKMGPOQZVASURGY-JZWPEALZSA-N
MW231.38 g/mol
LogP4.70
Rot. Bonds1

About (1R,4aS,8aS)-4-isocyano-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene

(1R,4aS,8aS)-4-isocyano-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene (PubChem CID 164684197) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is (1R,4aS,8aS)-4-isocyano-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene.

Molecular Properties

Compound Name(1R,4aS,8aS)-4-isocyano-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
PubChem CID164684197
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name(1R,4aS,8aS)-4-isocyano-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
SMILES[C-]#[N+]C1(C)CC[C@H](C(C)C)[C@H]2C=C(C)CC[C@@H]21
InChIInChI=1S/C16H25N/c1-11(2)13-8-9-16(4,17-5)15-7-6-12(3)10-14(13)15/h10-11,13-15H,6-9H2,1-4H3/t13-,14-,15+,16?/m1/s1
InChIKeyKMGPOQZVASURGY-JZWPEALZSA-N
XLogP4.70
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

(3S,3aS,8aS,10S,10aR,10bS,10cS)-3-isocyano-3,7,7,10-tetramethyl-1,2,3a,4,6,8,8a,9,10,10a,10b,10c-dodecahydropyrene
CID 479942
(3S,3aS,8aS,10S,10aR,10bS,10cS)-3-isocyano-3,7,7,10-tetramethyl-1,2,3a,4,5,8,8a,9,10,10a,10b,10c-dodecahydropyrene
CID 479943
(1S,3S,3aR,6S,6aS,9aS,9bS)-6-isocyano-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6a,7,9a,9b-decahydrophenalene
CID 10494261
(1R,3S,3aR,6S,6aS,9bR)-6-isocyano-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6a,7,8,9b-decahydrophenalene
CID 10494262
(1S*,3S*,4R*,7S*,8S*,11R*,12R*,13S*,20S*)-7-isocyanoisocycloamphilect-14-ene
CID 10613969
(1R,3S,3aR,6S,6aS,9aS,9bS)-6-isocyano-3,6-dimethyl-9-methylidene-1-(2-methylprop-1-enyl)-2,3,3a,4,5,6a,7,8,9a,9b-decahydro-1H-phenalene
CID 21722716
(1S,4S,4aR,8aR)-4-isothiocyanato-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
CID 11207771
(1S,4S,4aR,8aS)-4-isothiocyanato-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
CID 44567037
1H-Phenalene, dodecahydro-1-isocyano-1,4-dimethyl-7-methylene-6-(2-methyl-2-propenyl)-, (1alpha,3aalpha,4alpha,6alpha,6aalpha,9aalpha,9bbeta)-
CID 21722715
(1S,3S,3aR,6S,6aR,9aS,9bS)-6-isocyano-3,6-dimethyl-9-methylidene-1-(2-methylprop-2-enyl)-2,3,3a,4,5,6a,7,8,9a,9b-decahydro-1H-phenalene
CID 21778273
(1S,3S,3aR,6S,6aR,9aS,9bS)-6-isocyano-3,6-dimethyl-9-methylidene-1-(2-methylprop-1-enyl)-2,3,3a,4,5,6a,7,8,9a,9b-decahydro-1H-phenalene
CID 56602474
(1R,4R)-4-isothiocyanato-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
CID 118733107

Frequently Asked Questions

What is the IUPAC name of (1R,4aS,8aS)-4-isocyano-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene?
The IUPAC name of (1R,4aS,8aS)-4-isocyano-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene (CID 164684197) is (1R,4aS,8aS)-4-isocyano-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene.
What is the SMILES notation for (1R,4aS,8aS)-4-isocyano-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene?
The canonical SMILES for (1R,4aS,8aS)-4-isocyano-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene is [C-]#[N+]C1(C)CC[C@H](C(C)C)[C@H]2C=C(C)CC[C@@H]21.
What is the InChIKey of (1R,4aS,8aS)-4-isocyano-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene?
The InChIKey is KMGPOQZVASURGY-JZWPEALZSA-N. The full InChI is InChI=1S/C16H25N/c1-11(2)13-8-9-16(4,17-5)15-7-6-12(3)10-14(13)15/h10-11,13-15H,6-9H2,1-4H3/t13-,14-,15+,16?/m1/s1.
What are the key properties of (1R,4aS,8aS)-4-isocyano-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene?
(1R,4aS,8aS)-4-isocyano-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene has a molecular weight of 231.38 g/mol, XLogP of 4.70, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,8aS)-4-isocyano-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene is sourced from PubChem (CID 164684197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).