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

C16H25N — CID 122180243

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

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

(3R,3aS,8R,8aR)-8-isocyano-5,8a-dimethyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene (PubChem CID 122180243) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is (3R,3aS,8R,8aR)-8-isocyano-5,8a-dimethyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene.

Molecular Properties

Compound Name(3R,3aS,8R,8aR)-8-isocyano-5,8a-dimethyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene
PubChem CID122180243
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name(3R,3aS,8R,8aR)-8-isocyano-5,8a-dimethyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene
SMILES[C-]#[N+][C@@H]1CCC(C)=C[C@@H]2[C@@H](C(C)C)CC[C@]21C
InChIInChI=1S/C16H25N/c1-11(2)13-8-9-16(4)14(13)10-12(3)6-7-15(16)17-5/h10-11,13-15H,6-9H2,1-4H3/t13-,14-,15-,16-/m1/s1
InChIKeyHXCRPJICJKTMKQ-KLHDSHLOSA-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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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,8R,8aR)-8-isocyano-5,8a-dimethyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene?
The IUPAC name of (3R,3aS,8R,8aR)-8-isocyano-5,8a-dimethyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene (CID 122180243) is (3R,3aS,8R,8aR)-8-isocyano-5,8a-dimethyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene.
What is the SMILES notation for (3R,3aS,8R,8aR)-8-isocyano-5,8a-dimethyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene?
The canonical SMILES for (3R,3aS,8R,8aR)-8-isocyano-5,8a-dimethyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene is [C-]#[N+][C@@H]1CCC(C)=C[C@@H]2[C@@H](C(C)C)CC[C@]21C.
What is the InChIKey of (3R,3aS,8R,8aR)-8-isocyano-5,8a-dimethyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene?
The InChIKey is HXCRPJICJKTMKQ-KLHDSHLOSA-N. The full InChI is InChI=1S/C16H25N/c1-11(2)13-8-9-16(4)14(13)10-12(3)6-7-15(16)17-5/h10-11,13-15H,6-9H2,1-4H3/t13-,14-,15-,16-/m1/s1.
What are the key properties of (3R,3aS,8R,8aR)-8-isocyano-5,8a-dimethyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene?
(3R,3aS,8R,8aR)-8-isocyano-5,8a-dimethyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene 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 (3R,3aS,8R,8aR)-8-isocyano-5,8a-dimethyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene is sourced from PubChem (CID 122180243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).