N-(2-isocyanoethyl)prop-2-enamide

C6H8N2O — CID 162416404

IUPACN-(2-isocyanoethyl)prop-2-enamide
SMILES[C-]#[N+]CCNC(=O)C=C
InChIInChI=1S/C6H8N2O/c1-3-6(9)8-5-4-7-2/h3H,1,4-5H2,(H,8,9)
InChIKeyLYBPUTISGBWEJM-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.21
Rot. Bonds3

About N-(2-isocyanoethyl)prop-2-enamide

N-(2-isocyanoethyl)prop-2-enamide (PubChem CID 162416404) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is N-(2-isocyanoethyl)prop-2-enamide.

Molecular Properties

Compound NameN-(2-isocyanoethyl)prop-2-enamide
PubChem CID162416404
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC NameN-(2-isocyanoethyl)prop-2-enamide
SMILES[C-]#[N+]CCNC(=O)C=C
InChIInChI=1S/C6H8N2O/c1-3-6(9)8-5-4-7-2/h3H,1,4-5H2,(H,8,9)
InChIKeyLYBPUTISGBWEJM-UHFFFAOYSA-N
XLogP0.21
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-isocyanoethyl)prop-2-enamide?
The IUPAC name of N-(2-isocyanoethyl)prop-2-enamide (CID 162416404) is N-(2-isocyanoethyl)prop-2-enamide.
What is the SMILES notation for N-(2-isocyanoethyl)prop-2-enamide?
The canonical SMILES for N-(2-isocyanoethyl)prop-2-enamide is [C-]#[N+]CCNC(=O)C=C.
What is the InChIKey of N-(2-isocyanoethyl)prop-2-enamide?
The InChIKey is LYBPUTISGBWEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O/c1-3-6(9)8-5-4-7-2/h3H,1,4-5H2,(H,8,9).
What are the key properties of N-(2-isocyanoethyl)prop-2-enamide?
N-(2-isocyanoethyl)prop-2-enamide has a molecular weight of 124.14 g/mol, XLogP of 0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-isocyanoethyl)prop-2-enamide is sourced from PubChem (CID 162416404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).