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

C16H25N — CID 10900481

IUPAC(1R,4R,4aR,6S)-6-isocyano-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,7-hexahydro-1H-naphthalene
SMILES[C-]#[N+][C@@]1(C)CC=C2[C@H](C)CC[C@H](C(C)C)[C@H]2C1
InChIInChI=1S/C16H25N/c1-11(2)13-7-6-12(3)14-8-9-16(4,17-5)10-15(13)14/h8,11-13,15H,6-7,9-10H2,1-4H3/t12-,13-,15-,16+/m1/s1
InChIKeyFYRZQXHOQMBCPO-XOUADPBQSA-N
MW231.38 g/mol
LogP4.70
Rot. Bonds1

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

(1R,4R,4aR,6S)-6-isocyano-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,7-hexahydro-1H-naphthalene (PubChem CID 10900481) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is (1R,4R,4aR,6S)-6-isocyano-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,7-hexahydro-1H-naphthalene.

Molecular Properties

Compound Name(1R,4R,4aR,6S)-6-isocyano-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,7-hexahydro-1H-naphthalene
PubChem CID10900481
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name(1R,4R,4aR,6S)-6-isocyano-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,7-hexahydro-1H-naphthalene
SMILES[C-]#[N+][C@@]1(C)CC=C2[C@H](C)CC[C@H](C(C)C)[C@H]2C1
InChIInChI=1S/C16H25N/c1-11(2)13-7-6-12(3)14-8-9-16(4,17-5)10-15(13)14/h8,11-13,15H,6-7,9-10H2,1-4H3/t12-,13-,15-,16+/m1/s1
InChIKeyFYRZQXHOQMBCPO-XOUADPBQSA-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'}

Analyze (1R,4R,4aR,6S)-6-isocyano-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,7-hexahydro-1H-naphthalene with MolForge

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Related Compounds

[(2S,5R,8R,8aR)-2,5-dimethyl-8-propan-2-yl-3,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl]-methylazanide
CID 163121843
4-methyl-2-[5-(5-methyl-2-propan-2-ylcyclohexyl)cyclopenta-1,4-dien-1-yl]-1-propan-2-ylcyclohexane
CID 88632745
1-methyl-2,3,3a,6-tetrahydro-1H-indene
CID 145030124
1-chloro-1,3-dimethyl-4-propan-2-ylcyclohexane
CID 140846235
CID 10096491
CID 10096491
(1R,5S,6S,7R,10S)-4,10-dimethyl-7-propan-2-yltricyclo[4.4.0.01,5]dec-3-ene
CID 162922247
CID 10277160
CID 10277160
CID 72788762
CID 72788762
CID 134992473
CID 134992473
(1R)-1-methyl-2-propan-2-ylcyclobutane
CID 158704963
(5S,6R,10R)-10-isocyano-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene
CID 171119359
(5R,6S,9R,10S)-10-isocyano-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-ene
CID 44512489

Frequently Asked Questions

What is the IUPAC name of (1R,4R,4aR,6S)-6-isocyano-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,7-hexahydro-1H-naphthalene?
The IUPAC name of (1R,4R,4aR,6S)-6-isocyano-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,7-hexahydro-1H-naphthalene (CID 10900481) is (1R,4R,4aR,6S)-6-isocyano-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,7-hexahydro-1H-naphthalene.
What is the SMILES notation for (1R,4R,4aR,6S)-6-isocyano-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,7-hexahydro-1H-naphthalene?
The canonical SMILES for (1R,4R,4aR,6S)-6-isocyano-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,7-hexahydro-1H-naphthalene is [C-]#[N+][C@@]1(C)CC=C2[C@H](C)CC[C@H](C(C)C)[C@H]2C1.
What is the InChIKey of (1R,4R,4aR,6S)-6-isocyano-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,7-hexahydro-1H-naphthalene?
The InChIKey is FYRZQXHOQMBCPO-XOUADPBQSA-N. The full InChI is InChI=1S/C16H25N/c1-11(2)13-7-6-12(3)14-8-9-16(4,17-5)10-15(13)14/h8,11-13,15H,6-7,9-10H2,1-4H3/t12-,13-,15-,16+/m1/s1.
What are the key properties of (1R,4R,4aR,6S)-6-isocyano-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,7-hexahydro-1H-naphthalene?
(1R,4R,4aR,6S)-6-isocyano-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,7-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,4R,4aR,6S)-6-isocyano-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,7-hexahydro-1H-naphthalene is sourced from PubChem (CID 10900481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).