N-(1-isocyanatoethyl)acetamide

C5H8N2O2 — CID 139967748

IUPACN-(1-isocyanatoethyl)acetamide
SMILESCC(=O)NC(C)N=C=O
InChIInChI=1S/C5H8N2O2/c1-4(6-3-8)7-5(2)9/h4H,1-2H3,(H,7,9)
InChIKeyHBZCFZWORBUUTM-UHFFFAOYSA-N
MW128.13 g/mol
LogP-0.20
Rot. Bonds2

About N-(1-isocyanatoethyl)acetamide

N-(1-isocyanatoethyl)acetamide (PubChem CID 139967748) has the molecular formula C5H8N2O2 and a molecular weight of 128.13 g/mol. Its IUPAC name is N-(1-isocyanatoethyl)acetamide.

Molecular Properties

Compound NameN-(1-isocyanatoethyl)acetamide
PubChem CID139967748
Molecular FormulaC5H8N2O2
Molecular Weight128.13 g/mol
Exact Mass128.06
IUPAC NameN-(1-isocyanatoethyl)acetamide
SMILESCC(=O)NC(C)N=C=O
InChIInChI=1S/C5H8N2O2/c1-4(6-3-8)7-5(2)9/h4H,1-2H3,(H,7,9)
InChIKeyHBZCFZWORBUUTM-UHFFFAOYSA-N
XLogP-0.20
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-0.20
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 N-(1-isocyanatoethyl)acetamide?
The IUPAC name of N-(1-isocyanatoethyl)acetamide (CID 139967748) is N-(1-isocyanatoethyl)acetamide.
What is the SMILES notation for N-(1-isocyanatoethyl)acetamide?
The canonical SMILES for N-(1-isocyanatoethyl)acetamide is CC(=O)NC(C)N=C=O.
What is the InChIKey of N-(1-isocyanatoethyl)acetamide?
The InChIKey is HBZCFZWORBUUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O2/c1-4(6-3-8)7-5(2)9/h4H,1-2H3,(H,7,9).
What are the key properties of N-(1-isocyanatoethyl)acetamide?
N-(1-isocyanatoethyl)acetamide has a molecular weight of 128.13 g/mol, XLogP of -0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-isocyanatoethyl)acetamide is sourced from PubChem (CID 139967748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).