About N-(2-chloroethyl)-N-(2-cyanoethyl)formamide
N-(2-chloroethyl)-N-(2-cyanoethyl)formamide (PubChem CID 19796568) has the molecular formula C6H9ClN2O
and a molecular weight of 160.60 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-(2-cyanoethyl)formamide.
Molecular Properties
| Compound Name | N-(2-chloroethyl)-N-(2-cyanoethyl)formamide |
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| PubChem CID | 19796568 |
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| Molecular Formula | C6H9ClN2O |
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| Molecular Weight | 160.60 g/mol |
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| Exact Mass | 160.04 |
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| IUPAC Name | N-(2-chloroethyl)-N-(2-cyanoethyl)formamide |
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| SMILES | N#CCCN(C=O)CCCl |
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| InChI | InChI=1S/C6H9ClN2O/c7-2-5-9(6-10)4-1-3-8/h6H,1-2,4-5H2 |
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| InChIKey | AUGBXEDHSUYQEP-UHFFFAOYSA-N |
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| XLogP | 0.60 |
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| TPSA | 44.10 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 10 |
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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 | 160.60 |
| LogP ≤ 5 | 0.60 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(2-chloroethyl)-N-(2-cyanoethyl)formamide?
The IUPAC name of N-(2-chloroethyl)-N-(2-cyanoethyl)formamide (CID 19796568) is N-(2-chloroethyl)-N-(2-cyanoethyl)formamide.
What is the SMILES notation for N-(2-chloroethyl)-N-(2-cyanoethyl)formamide?
The canonical SMILES for N-(2-chloroethyl)-N-(2-cyanoethyl)formamide is N#CCCN(C=O)CCCl.
What is the InChIKey of N-(2-chloroethyl)-N-(2-cyanoethyl)formamide?
The InChIKey is AUGBXEDHSUYQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2O/c7-2-5-9(6-10)4-1-3-8/h6H,1-2,4-5H2.
What are the key properties of N-(2-chloroethyl)-N-(2-cyanoethyl)formamide?
N-(2-chloroethyl)-N-(2-cyanoethyl)formamide has a molecular weight of 160.60 g/mol, XLogP of 0.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-(2-cyanoethyl)formamide is sourced from PubChem (CID 19796568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).