2-cyanoacetic acid;2-ethoxybut-1-ene

C9H15NO3 — CID 158328023

IUPAC2-cyanoacetic acid;2-ethoxybut-1-ene
SMILESC=C(CC)OCC.N#CCC(=O)O
InChIInChI=1S/C6H12O.C3H3NO2/c1-4-6(3)7-5-2;4-2-1-3(5)6/h3-5H2,1-2H3;1H2,(H,5,6)
InChIKeyGPQPRXZEDGLKBU-UHFFFAOYSA-N
MW185.22 g/mol
LogP1.93
Rot. Bonds4

About 2-cyanoacetic acid;2-ethoxybut-1-ene

2-cyanoacetic acid;2-ethoxybut-1-ene (PubChem CID 158328023) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 2-cyanoacetic acid;2-ethoxybut-1-ene.

Molecular Properties

Compound Name2-cyanoacetic acid;2-ethoxybut-1-ene
PubChem CID158328023
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name2-cyanoacetic acid;2-ethoxybut-1-ene
SMILESC=C(CC)OCC.N#CCC(=O)O
InChIInChI=1S/C6H12O.C3H3NO2/c1-4-6(3)7-5-2;4-2-1-3(5)6/h3-5H2,1-2H3;1H2,(H,5,6)
InChIKeyGPQPRXZEDGLKBU-UHFFFAOYSA-N
XLogP1.93
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyanoacetic acid;2-ethoxybut-1-ene?
The IUPAC name of 2-cyanoacetic acid;2-ethoxybut-1-ene (CID 158328023) is 2-cyanoacetic acid;2-ethoxybut-1-ene.
What is the SMILES notation for 2-cyanoacetic acid;2-ethoxybut-1-ene?
The canonical SMILES for 2-cyanoacetic acid;2-ethoxybut-1-ene is C=C(CC)OCC.N#CCC(=O)O.
What is the InChIKey of 2-cyanoacetic acid;2-ethoxybut-1-ene?
The InChIKey is GPQPRXZEDGLKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O.C3H3NO2/c1-4-6(3)7-5-2;4-2-1-3(5)6/h3-5H2,1-2H3;1H2,(H,5,6).
What are the key properties of 2-cyanoacetic acid;2-ethoxybut-1-ene?
2-cyanoacetic acid;2-ethoxybut-1-ene has a molecular weight of 185.22 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoacetic acid;2-ethoxybut-1-ene is sourced from PubChem (CID 158328023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).