2-isocyano-1-spiro[2.2]pentan-2-ylethanone

C8H9NO — CID 164765433

IUPAC2-isocyano-1-spiro[2.2]pentan-2-ylethanone
SMILES[C-]#[N+]CC(=O)C1CC12CC2
InChIInChI=1S/C8H9NO/c1-9-5-7(10)6-4-8(6)2-3-8/h6H,2-5H2
InChIKeyDGTGTOJIAOFCAN-UHFFFAOYSA-N
MW135.17 g/mol
LogP1.27
Rot. Bonds2

About 2-isocyano-1-spiro[2.2]pentan-2-ylethanone

2-isocyano-1-spiro[2.2]pentan-2-ylethanone (PubChem CID 164765433) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is 2-isocyano-1-spiro[2.2]pentan-2-ylethanone.

Molecular Properties

Compound Name2-isocyano-1-spiro[2.2]pentan-2-ylethanone
PubChem CID164765433
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name2-isocyano-1-spiro[2.2]pentan-2-ylethanone
SMILES[C-]#[N+]CC(=O)C1CC12CC2
InChIInChI=1S/C8H9NO/c1-9-5-7(10)6-4-8(6)2-3-8/h6H,2-5H2
InChIKeyDGTGTOJIAOFCAN-UHFFFAOYSA-N
XLogP1.27
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-isocyano-1-spiro[2.2]pentan-2-ylethanone?
The IUPAC name of 2-isocyano-1-spiro[2.2]pentan-2-ylethanone (CID 164765433) is 2-isocyano-1-spiro[2.2]pentan-2-ylethanone.
What is the SMILES notation for 2-isocyano-1-spiro[2.2]pentan-2-ylethanone?
The canonical SMILES for 2-isocyano-1-spiro[2.2]pentan-2-ylethanone is [C-]#[N+]CC(=O)C1CC12CC2.
What is the InChIKey of 2-isocyano-1-spiro[2.2]pentan-2-ylethanone?
The InChIKey is DGTGTOJIAOFCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO/c1-9-5-7(10)6-4-8(6)2-3-8/h6H,2-5H2.
What are the key properties of 2-isocyano-1-spiro[2.2]pentan-2-ylethanone?
2-isocyano-1-spiro[2.2]pentan-2-ylethanone has a molecular weight of 135.17 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-1-spiro[2.2]pentan-2-ylethanone is sourced from PubChem (CID 164765433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).