2-(ethylamino)acetyl isocyanate

C5H8N2O2 — CID 175571461

IUPAC2-(ethylamino)acetyl isocyanate
SMILESCCNCC(=O)N=C=O
InChIInChI=1S/C5H8N2O2/c1-2-6-3-5(9)7-4-8/h6H,2-3H2,1H3
InChIKeyHNOHYRJDPBMIIA-UHFFFAOYSA-N
MW128.13 g/mol
LogP-0.54
Rot. Bonds3

About 2-(ethylamino)acetyl isocyanate

2-(ethylamino)acetyl isocyanate (PubChem CID 175571461) has the molecular formula C5H8N2O2 and a molecular weight of 128.13 g/mol. Its IUPAC name is 2-(ethylamino)acetyl isocyanate.

Molecular Properties

Compound Name2-(ethylamino)acetyl isocyanate
PubChem CID175571461
Molecular FormulaC5H8N2O2
Molecular Weight128.13 g/mol
Exact Mass128.06
IUPAC Name2-(ethylamino)acetyl isocyanate
SMILESCCNCC(=O)N=C=O
InChIInChI=1S/C5H8N2O2/c1-2-6-3-5(9)7-4-8/h6H,2-3H2,1H3
InChIKeyHNOHYRJDPBMIIA-UHFFFAOYSA-N
XLogP-0.54
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)acetyl isocyanate?
The IUPAC name of 2-(ethylamino)acetyl isocyanate (CID 175571461) is 2-(ethylamino)acetyl isocyanate.
What is the SMILES notation for 2-(ethylamino)acetyl isocyanate?
The canonical SMILES for 2-(ethylamino)acetyl isocyanate is CCNCC(=O)N=C=O.
What is the InChIKey of 2-(ethylamino)acetyl isocyanate?
The InChIKey is HNOHYRJDPBMIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O2/c1-2-6-3-5(9)7-4-8/h6H,2-3H2,1H3.
What are the key properties of 2-(ethylamino)acetyl isocyanate?
2-(ethylamino)acetyl isocyanate has a molecular weight of 128.13 g/mol, XLogP of -0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)acetyl isocyanate is sourced from PubChem (CID 175571461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).