About N-(N'-cyanocarbamimidoyl)-2-methylprop-2-enamide
N-(N'-cyanocarbamimidoyl)-2-methylprop-2-enamide (PubChem CID 135429904) has the molecular formula C6H8N4O
and a molecular weight of 152.16 g/mol. Its IUPAC name is N-(N'-cyanocarbamimidoyl)-2-methylprop-2-enamide.
Molecular Properties
| Compound Name | N-(N'-cyanocarbamimidoyl)-2-methylprop-2-enamide |
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| PubChem CID | 135429904 |
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| Molecular Formula | C6H8N4O |
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| Molecular Weight | 152.16 g/mol |
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| Exact Mass | 152.07 |
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| IUPAC Name | N-(N'-cyanocarbamimidoyl)-2-methylprop-2-enamide |
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| SMILES | C=C(C)C(=O)N/C(N)=N/C#N |
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| InChI | InChI=1S/C6H8N4O/c1-4(2)5(11)10-6(8)9-3-7/h1H2,2H3,(H3,8,9,10,11) |
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| InChIKey | OTCJOQNMTFSYNR-UHFFFAOYSA-N |
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| XLogP | -0.53 |
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| TPSA | 91.27 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 1 |
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| Heavy Atoms | 11 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 152.16 |
| LogP ≤ 5 | -0.53 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(N'-cyanocarbamimidoyl)-2-methylprop-2-enamide?
The IUPAC name of N-(N'-cyanocarbamimidoyl)-2-methylprop-2-enamide (CID 135429904) is N-(N'-cyanocarbamimidoyl)-2-methylprop-2-enamide.
What is the SMILES notation for N-(N'-cyanocarbamimidoyl)-2-methylprop-2-enamide?
The canonical SMILES for N-(N'-cyanocarbamimidoyl)-2-methylprop-2-enamide is C=C(C)C(=O)N/C(N)=N/C#N.
What is the InChIKey of N-(N'-cyanocarbamimidoyl)-2-methylprop-2-enamide?
The InChIKey is OTCJOQNMTFSYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O/c1-4(2)5(11)10-6(8)9-3-7/h1H2,2H3,(H3,8,9,10,11).
What are the key properties of N-(N'-cyanocarbamimidoyl)-2-methylprop-2-enamide?
N-(N'-cyanocarbamimidoyl)-2-methylprop-2-enamide has a molecular weight of 152.16 g/mol, XLogP of -0.53, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N'-cyanocarbamimidoyl)-2-methylprop-2-enamide is sourced from PubChem (CID 135429904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).