N-cyano-3-ethoxybut-2-enamide

C7H10N2O2 — CID 54044619

IUPACN-cyano-3-ethoxybut-2-enamide
SMILESCCOC(C)=CC(=O)NC#N
InChIInChI=1S/C7H10N2O2/c1-3-11-6(2)4-7(10)9-5-8/h4H,3H2,1-2H3,(H,9,10)
InChIKeyLORSGWBLMHRGQY-UHFFFAOYSA-N
MW154.17 g/mol
LogP0.52
Rot. Bonds3

About N-cyano-3-ethoxybut-2-enamide

N-cyano-3-ethoxybut-2-enamide (PubChem CID 54044619) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is N-cyano-3-ethoxybut-2-enamide.

Molecular Properties

Compound NameN-cyano-3-ethoxybut-2-enamide
PubChem CID54044619
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC NameN-cyano-3-ethoxybut-2-enamide
SMILESCCOC(C)=CC(=O)NC#N
InChIInChI=1S/C7H10N2O2/c1-3-11-6(2)4-7(10)9-5-8/h4H,3H2,1-2H3,(H,9,10)
InChIKeyLORSGWBLMHRGQY-UHFFFAOYSA-N
XLogP0.52
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-cyanoacetamide;ethyl carbamate
CID 174761407
ethyl (E)-4-ethoxy-2-oxopent-3-enoate
CID 6385113
ethyl 5-cyano-3-methylpenta-2,4-dienoate
CID 173426416
ethyl (E)-3-cyanobut-2-enoate
CID 5355913
ethyl N-[(Z)-2-cyano-3-hydroxyprop-2-enoyl]carbamate
CID 143550821
acetonitrile;ethyl acetate
CID 158437642
bis(acetonitrile);ethyl acetate
CID 87902691
ethyl (E)-3-[[(2S)-1-cyanopropan-2-yl]amino]but-2-enoate
CID 134385172
[(Z)-4-oxopent-2-en-2-yl]cyanamide
CID 13320942
ethyl 2-(azanylidyne(113C)methyl)acetate
CID 71316554
ethyl acetate;tetrahydrate
CID 173019761
ethyl acetate;octacontahydrate
CID 173077486

Frequently Asked Questions

What is the IUPAC name of N-cyano-3-ethoxybut-2-enamide?
The IUPAC name of N-cyano-3-ethoxybut-2-enamide (CID 54044619) is N-cyano-3-ethoxybut-2-enamide.
What is the SMILES notation for N-cyano-3-ethoxybut-2-enamide?
The canonical SMILES for N-cyano-3-ethoxybut-2-enamide is CCOC(C)=CC(=O)NC#N.
What is the InChIKey of N-cyano-3-ethoxybut-2-enamide?
The InChIKey is LORSGWBLMHRGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2/c1-3-11-6(2)4-7(10)9-5-8/h4H,3H2,1-2H3,(H,9,10).
What are the key properties of N-cyano-3-ethoxybut-2-enamide?
N-cyano-3-ethoxybut-2-enamide has a molecular weight of 154.17 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-3-ethoxybut-2-enamide is sourced from PubChem (CID 54044619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).