About (N'-methylcarbamimidoyl) N-methylcarbamate
(N'-methylcarbamimidoyl) N-methylcarbamate (PubChem CID 87477136) has the molecular formula C4H9N3O2
and a molecular weight of 131.13 g/mol. Its IUPAC name is (N'-methylcarbamimidoyl) N-methylcarbamate.
Molecular Properties
| Compound Name | (N'-methylcarbamimidoyl) N-methylcarbamate |
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| PubChem CID | 87477136 |
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| Molecular Formula | C4H9N3O2 |
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| Molecular Weight | 131.13 g/mol |
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| Exact Mass | 131.07 |
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| IUPAC Name | (N'-methylcarbamimidoyl) N-methylcarbamate |
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| SMILES | C/N=C(\N)OC(=O)NC |
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| InChI | InChI=1S/C4H9N3O2/c1-6-3(5)9-4(8)7-2/h1-2H3,(H2,5,6)(H,7,8) |
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| InChIKey | QSNJVQZZNLTKIK-UHFFFAOYSA-N |
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| XLogP | -0.71 |
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| TPSA | 76.71 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | |
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| Heavy Atoms | 9 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 131.13 |
| LogP ≤ 5 | -0.71 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (N'-methylcarbamimidoyl) N-methylcarbamate?
The IUPAC name of (N'-methylcarbamimidoyl) N-methylcarbamate (CID 87477136) is (N'-methylcarbamimidoyl) N-methylcarbamate.
What is the SMILES notation for (N'-methylcarbamimidoyl) N-methylcarbamate?
The canonical SMILES for (N'-methylcarbamimidoyl) N-methylcarbamate is C/N=C(\N)OC(=O)NC.
What is the InChIKey of (N'-methylcarbamimidoyl) N-methylcarbamate?
The InChIKey is QSNJVQZZNLTKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N3O2/c1-6-3(5)9-4(8)7-2/h1-2H3,(H2,5,6)(H,7,8).
What are the key properties of (N'-methylcarbamimidoyl) N-methylcarbamate?
(N'-methylcarbamimidoyl) N-methylcarbamate has a molecular weight of 131.13 g/mol, XLogP of -0.71, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (N'-methylcarbamimidoyl) N-methylcarbamate is sourced from PubChem (CID 87477136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).