About (Z)-2,3-diamino-3-isocyanoprop-2-enenitrile
(Z)-2,3-diamino-3-isocyanoprop-2-enenitrile (PubChem CID 59748448) has the molecular formula C4H4N4
and a molecular weight of 108.10 g/mol. Its IUPAC name is (Z)-2,3-diamino-3-isocyanoprop-2-enenitrile.
Molecular Properties
| Compound Name | (Z)-2,3-diamino-3-isocyanoprop-2-enenitrile |
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| PubChem CID | 59748448 |
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| Molecular Formula | C4H4N4 |
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| Molecular Weight | 108.10 g/mol |
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| Exact Mass | 108.04 |
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| IUPAC Name | (Z)-2,3-diamino-3-isocyanoprop-2-enenitrile |
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| SMILES | [C-]#[N+]/C(N)=C(\N)C#N |
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| InChI | InChI=1S/C4H4N4/c1-8-4(7)3(6)2-5/h6-7H2/b4-3- |
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| InChIKey | NZAKXMBFUFVSES-ARJAWSKDSA-N |
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| XLogP | -0.48 |
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| TPSA | 80.19 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 | 8 |
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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 | 108.10 |
| LogP ≤ 5 | -0.48 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-2,3-diamino-3-isocyanoprop-2-enenitrile?
The IUPAC name of (Z)-2,3-diamino-3-isocyanoprop-2-enenitrile (CID 59748448) is (Z)-2,3-diamino-3-isocyanoprop-2-enenitrile.
What is the SMILES notation for (Z)-2,3-diamino-3-isocyanoprop-2-enenitrile?
The canonical SMILES for (Z)-2,3-diamino-3-isocyanoprop-2-enenitrile is [C-]#[N+]/C(N)=C(\N)C#N.
What is the InChIKey of (Z)-2,3-diamino-3-isocyanoprop-2-enenitrile?
The InChIKey is NZAKXMBFUFVSES-ARJAWSKDSA-N. The full InChI is InChI=1S/C4H4N4/c1-8-4(7)3(6)2-5/h6-7H2/b4-3-.
What are the key properties of (Z)-2,3-diamino-3-isocyanoprop-2-enenitrile?
(Z)-2,3-diamino-3-isocyanoprop-2-enenitrile has a molecular weight of 108.10 g/mol, XLogP of -0.48, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-diamino-3-isocyanoprop-2-enenitrile is sourced from PubChem (CID 59748448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).