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

C16H25N — CID 11276305

IUPAC(3S,3aS,8aR)-5-(isocyanomethyl)-8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene
SMILES[C-]#[N+]CC1=C[C@@H]2[C@H](C(C)C)CC[C@@]2(C)CCC1
InChIInChI=1S/C16H25N/c1-12(2)14-7-9-16(3)8-5-6-13(11-17-4)10-15(14)16/h10,12,14-15H,5-9,11H2,1-3H3/t14-,15+,16+/m0/s1
InChIKeyLVDCXPXWXBWIPP-ARFHVFGLSA-N
MW231.38 g/mol
LogP4.70
Rot. Bonds2

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

(3S,3aS,8aR)-5-(isocyanomethyl)-8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene (PubChem CID 11276305) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is (3S,3aS,8aR)-5-(isocyanomethyl)-8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene.

Molecular Properties

Compound Name(3S,3aS,8aR)-5-(isocyanomethyl)-8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene
PubChem CID11276305
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name(3S,3aS,8aR)-5-(isocyanomethyl)-8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene
SMILES[C-]#[N+]CC1=C[C@@H]2[C@H](C(C)C)CC[C@@]2(C)CCC1
InChIInChI=1S/C16H25N/c1-12(2)14-7-9-16(3)8-5-6-13(11-17-4)10-15(14)16/h10,12,14-15H,5-9,11H2,1-3H3/t14-,15+,16+/m0/s1
InChIKeyLVDCXPXWXBWIPP-ARFHVFGLSA-N
XLogP4.70
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
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 (3S,3aS,8aR)-5-(isocyanomethyl)-8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene?
The IUPAC name of (3S,3aS,8aR)-5-(isocyanomethyl)-8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene (CID 11276305) is (3S,3aS,8aR)-5-(isocyanomethyl)-8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene.
What is the SMILES notation for (3S,3aS,8aR)-5-(isocyanomethyl)-8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene?
The canonical SMILES for (3S,3aS,8aR)-5-(isocyanomethyl)-8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene is [C-]#[N+]CC1=C[C@@H]2[C@H](C(C)C)CC[C@@]2(C)CCC1.
What is the InChIKey of (3S,3aS,8aR)-5-(isocyanomethyl)-8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene?
The InChIKey is LVDCXPXWXBWIPP-ARFHVFGLSA-N. The full InChI is InChI=1S/C16H25N/c1-12(2)14-7-9-16(3)8-5-6-13(11-17-4)10-15(14)16/h10,12,14-15H,5-9,11H2,1-3H3/t14-,15+,16+/m0/s1.
What are the key properties of (3S,3aS,8aR)-5-(isocyanomethyl)-8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene?
(3S,3aS,8aR)-5-(isocyanomethyl)-8a-methyl-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, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,8aR)-5-(isocyanomethyl)-8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene is sourced from PubChem (CID 11276305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).