About isocyanic acid;3,5,5-trimethylcyclohex-2-en-1-one
isocyanic acid;3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 172751878) has the molecular formula C13H18N4O5
and a molecular weight of 310.31 g/mol. Its IUPAC name is isocyanic acid;3,5,5-trimethylcyclohex-2-en-1-one.
Molecular Properties
| Compound Name | isocyanic acid;3,5,5-trimethylcyclohex-2-en-1-one |
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| PubChem CID | 172751878 |
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| Molecular Formula | C13H18N4O5 |
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| Molecular Weight | 310.31 g/mol |
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| Exact Mass | 310.13 |
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| IUPAC Name | isocyanic acid;3,5,5-trimethylcyclohex-2-en-1-one |
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| SMILES | CC1=CC(=O)CC(C)(C)C1.N=C=O.N=C=O.N=C=O.N=C=O |
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| InChI | InChI=1S/C9H14O.4CHNO/c1-7-4-8(10)6-9(2,3)5-7;4*2-1-3/h4H,5-6H2,1-3H3;4*2H |
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| InChIKey | KMFWMBQHKCMMMC-UHFFFAOYSA-N |
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| XLogP | 1.93 |
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| TPSA | 180.75 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | |
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| Heavy Atoms | 22 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 310.31 |
| LogP ≤ 5 | 1.93 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of isocyanic acid;3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of isocyanic acid;3,5,5-trimethylcyclohex-2-en-1-one (CID 172751878) is isocyanic acid;3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for isocyanic acid;3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for isocyanic acid;3,5,5-trimethylcyclohex-2-en-1-one is CC1=CC(=O)CC(C)(C)C1.N=C=O.N=C=O.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is KMFWMBQHKCMMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O.4CHNO/c1-7-4-8(10)6-9(2,3)5-7;4*2-1-3/h4H,5-6H2,1-3H3;4*2H.
What are the key properties of isocyanic acid;3,5,5-trimethylcyclohex-2-en-1-one?
isocyanic acid;3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 310.31 g/mol, XLogP of 1.93, 0 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 172751878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).