cyanic acid;3,5,5-trimethylcyclohex-2-en-1-one

C10H15NO2 — CID 146255597

IUPACcyanic acid;3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)C1.N#CO
InChIInChI=1S/C9H14O.CHNO/c1-7-4-8(10)6-9(2,3)5-7;2-1-3/h4H,5-6H2,1-3H3;3H
InChIKeyIKGRHMKNUHTLIL-UHFFFAOYSA-N
MW181.23 g/mol
LogP2.16
Rot. Bonds

About cyanic acid;3,5,5-trimethylcyclohex-2-en-1-one

cyanic acid;3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 146255597) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is cyanic acid;3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Namecyanic acid;3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID146255597
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Namecyanic acid;3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)C1.N#CO
InChIInChI=1S/C9H14O.CHNO/c1-7-4-8(10)6-9(2,3)5-7;2-1-3/h4H,5-6H2,1-3H3;3H
InChIKeyIKGRHMKNUHTLIL-UHFFFAOYSA-N
XLogP2.16
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyanic acid;3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of cyanic acid;3,5,5-trimethylcyclohex-2-en-1-one (CID 146255597) is cyanic acid;3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for cyanic acid;3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for cyanic acid;3,5,5-trimethylcyclohex-2-en-1-one is CC1=CC(=O)CC(C)(C)C1.N#CO.
What is the InChIKey of cyanic acid;3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is IKGRHMKNUHTLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O.CHNO/c1-7-4-8(10)6-9(2,3)5-7;2-1-3/h4H,5-6H2,1-3H3;3H.
What are the key properties of cyanic acid;3,5,5-trimethylcyclohex-2-en-1-one?
cyanic acid;3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 181.23 g/mol, XLogP of 2.16, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyanic acid;3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 146255597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).