About 1-[4-[(5R)-5-[[5-(hydroxyiminomethyl)-2H-triazol-4-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile
1-[4-[(5R)-5-[[5-(hydroxyiminomethyl)-2H-triazol-4-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 173218589) has the molecular formula C17H16N6O3
and a molecular weight of 352.35 g/mol. Its IUPAC name is 1-[4-[(5R)-5-[[5-(hydroxyiminomethyl)-2H-triazol-4-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile.
Molecular Properties
| Compound Name | 1-[4-[(5R)-5-[[5-(hydroxyiminomethyl)-2H-triazol-4-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile |
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| PubChem CID | 173218589 |
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| Molecular Formula | C17H16N6O3 |
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| Molecular Weight | 352.35 g/mol |
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| Exact Mass | 352.13 |
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| IUPAC Name | 1-[4-[(5R)-5-[[5-(hydroxyiminomethyl)-2H-triazol-4-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile |
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| SMILES | N#CC1(c2ccc(N3C[C@@H](Cc4n[nH]nc4C=NO)OC3=O)cc2)CC1 |
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| InChI | InChI=1S/C17H16N6O3/c18-10-17(5-6-17)11-1-3-12(4-2-11)23-9-13(26-16(23)24)7-14-15(8-19-25)21-22-20-14/h1-4,8,13,25H,5-7,9H2,(H,20,21,22)/t13-/m1/s1 |
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| InChIKey | XNOIWPHRODESJR-CYBMUJFWSA-N |
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| XLogP | 1.74 |
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| TPSA | 127.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 26 |
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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 | 352.35 |
| LogP ≤ 5 | 1.74 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[(5R)-5-[[5-(hydroxyiminomethyl)-2H-triazol-4-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-[(5R)-5-[[5-(hydroxyiminomethyl)-2H-triazol-4-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile (CID 173218589) is 1-[4-[(5R)-5-[[5-(hydroxyiminomethyl)-2H-triazol-4-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-[(5R)-5-[[5-(hydroxyiminomethyl)-2H-triazol-4-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-[(5R)-5-[[5-(hydroxyiminomethyl)-2H-triazol-4-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile is N#CC1(c2ccc(N3C[C@@H](Cc4n[nH]nc4C=NO)OC3=O)cc2)CC1.
What is the InChIKey of 1-[4-[(5R)-5-[[5-(hydroxyiminomethyl)-2H-triazol-4-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile?
The InChIKey is XNOIWPHRODESJR-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H16N6O3/c18-10-17(5-6-17)11-1-3-12(4-2-11)23-9-13(26-16(23)24)7-14-15(8-19-25)21-22-20-14/h1-4,8,13,25H,5-7,9H2,(H,20,21,22)/t13-/m1/s1.
What are the key properties of 1-[4-[(5R)-5-[[5-(hydroxyiminomethyl)-2H-triazol-4-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile?
1-[4-[(5R)-5-[[5-(hydroxyiminomethyl)-2H-triazol-4-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 352.35 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5R)-5-[[5-(hydroxyiminomethyl)-2H-triazol-4-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 173218589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).