5-isocyano-5-methyl-1,4,7,8,9,9a-hexahydrobenzo[f]azulen-2-one

C16H17NO — CID 157262745

IUPAC5-isocyano-5-methyl-1,4,7,8,9,9a-hexahydrobenzo[f]azulen-2-one
SMILES[C-]#[N+]C1(C)CC2=CC(=O)CC2=CC2CCCC=C21
InChIInChI=1S/C16H17NO/c1-16(17-2)10-13-9-14(18)8-12(13)7-11-5-3-4-6-15(11)16/h6-7,9,11H,3-5,8,10H2,1H3
InChIKeyNIRPMCYWAKABTE-UHFFFAOYSA-N
MW239.32 g/mol
LogP3.62
Rot. Bonds

About 5-isocyano-5-methyl-1,4,7,8,9,9a-hexahydrobenzo[f]azulen-2-one

5-isocyano-5-methyl-1,4,7,8,9,9a-hexahydrobenzo[f]azulen-2-one (PubChem CID 157262745) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is 5-isocyano-5-methyl-1,4,7,8,9,9a-hexahydrobenzo[f]azulen-2-one.

Molecular Properties

Compound Name5-isocyano-5-methyl-1,4,7,8,9,9a-hexahydrobenzo[f]azulen-2-one
PubChem CID157262745
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name5-isocyano-5-methyl-1,4,7,8,9,9a-hexahydrobenzo[f]azulen-2-one
SMILES[C-]#[N+]C1(C)CC2=CC(=O)CC2=CC2CCCC=C21
InChIInChI=1S/C16H17NO/c1-16(17-2)10-13-9-14(18)8-12(13)7-11-5-3-4-6-15(11)16/h6-7,9,11H,3-5,8,10H2,1H3
InChIKeyNIRPMCYWAKABTE-UHFFFAOYSA-N
XLogP3.62
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-isocyano-5-methyl-1,4,7,8,9,9a-hexahydrobenzo[f]azulen-2-one?
The IUPAC name of 5-isocyano-5-methyl-1,4,7,8,9,9a-hexahydrobenzo[f]azulen-2-one (CID 157262745) is 5-isocyano-5-methyl-1,4,7,8,9,9a-hexahydrobenzo[f]azulen-2-one.
What is the SMILES notation for 5-isocyano-5-methyl-1,4,7,8,9,9a-hexahydrobenzo[f]azulen-2-one?
The canonical SMILES for 5-isocyano-5-methyl-1,4,7,8,9,9a-hexahydrobenzo[f]azulen-2-one is [C-]#[N+]C1(C)CC2=CC(=O)CC2=CC2CCCC=C21.
What is the InChIKey of 5-isocyano-5-methyl-1,4,7,8,9,9a-hexahydrobenzo[f]azulen-2-one?
The InChIKey is NIRPMCYWAKABTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO/c1-16(17-2)10-13-9-14(18)8-12(13)7-11-5-3-4-6-15(11)16/h6-7,9,11H,3-5,8,10H2,1H3.
What are the key properties of 5-isocyano-5-methyl-1,4,7,8,9,9a-hexahydrobenzo[f]azulen-2-one?
5-isocyano-5-methyl-1,4,7,8,9,9a-hexahydrobenzo[f]azulen-2-one has a molecular weight of 239.32 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-5-methyl-1,4,7,8,9,9a-hexahydrobenzo[f]azulen-2-one is sourced from PubChem (CID 157262745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).