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

C16H25N — CID 11148959

IUPAC(1S,3aS,4S,8aR)-4-isocyano-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene
SMILES[C-]#[N+][C@@]1(C)CCC(C(C)C)=C[C@H]2[C@@H](C)CC[C@@H]21
InChIInChI=1S/C16H25N/c1-11(2)13-8-9-16(4,17-5)15-7-6-12(3)14(15)10-13/h10-12,14-15H,6-9H2,1-4H3/t12-,14-,15-,16-/m0/s1
InChIKeyLMXAELZMLANKHX-TUUVXOQKSA-N
MW231.38 g/mol
LogP4.70
Rot. Bonds1

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

(1S,3aS,4S,8aR)-4-isocyano-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene (PubChem CID 11148959) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is (1S,3aS,4S,8aR)-4-isocyano-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene.

Molecular Properties

Compound Name(1S,3aS,4S,8aR)-4-isocyano-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene
PubChem CID11148959
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name(1S,3aS,4S,8aR)-4-isocyano-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene
SMILES[C-]#[N+][C@@]1(C)CCC(C(C)C)=C[C@H]2[C@@H](C)CC[C@@H]21
InChIInChI=1S/C16H25N/c1-11(2)13-8-9-16(4,17-5)15-7-6-12(3)14(15)10-13/h10-12,14-15H,6-9H2,1-4H3/t12-,14-,15-,16-/m0/s1
InChIKeyLMXAELZMLANKHX-TUUVXOQKSA-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 (1S,3aS,4S,8aR)-4-isocyano-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene?
The IUPAC name of (1S,3aS,4S,8aR)-4-isocyano-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene (CID 11148959) is (1S,3aS,4S,8aR)-4-isocyano-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene.
What is the SMILES notation for (1S,3aS,4S,8aR)-4-isocyano-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene?
The canonical SMILES for (1S,3aS,4S,8aR)-4-isocyano-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene is [C-]#[N+][C@@]1(C)CCC(C(C)C)=C[C@H]2[C@@H](C)CC[C@@H]21.
What is the InChIKey of (1S,3aS,4S,8aR)-4-isocyano-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene?
The InChIKey is LMXAELZMLANKHX-TUUVXOQKSA-N. The full InChI is InChI=1S/C16H25N/c1-11(2)13-8-9-16(4,17-5)15-7-6-12(3)14(15)10-13/h10-12,14-15H,6-9H2,1-4H3/t12-,14-,15-,16-/m0/s1.
What are the key properties of (1S,3aS,4S,8aR)-4-isocyano-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene?
(1S,3aS,4S,8aR)-4-isocyano-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-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 (1S,3aS,4S,8aR)-4-isocyano-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene is sourced from PubChem (CID 11148959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).