(1E)-N-ethoxy-2-oxobutanimidoyl cyanide

C7H10N2O2 — CID 89161000

IUPAC(1E)-N-ethoxy-2-oxobutanimidoyl cyanide
SMILESCCO/N=C(\C#N)C(=O)CC
InChIInChI=1S/C7H10N2O2/c1-3-7(10)6(5-8)9-11-4-2/h3-4H2,1-2H3/b9-6+
InChIKeyJWWSAAQQNZTRLC-RMKNXTFCSA-N
MW154.17 g/mol
LogP0.88
Rot. Bonds4

About (1E)-N-ethoxy-2-oxobutanimidoyl cyanide

(1E)-N-ethoxy-2-oxobutanimidoyl cyanide (PubChem CID 89161000) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is (1E)-N-ethoxy-2-oxobutanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-N-ethoxy-2-oxobutanimidoyl cyanide
PubChem CID89161000
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC Name(1E)-N-ethoxy-2-oxobutanimidoyl cyanide
SMILESCCO/N=C(\C#N)C(=O)CC
InChIInChI=1S/C7H10N2O2/c1-3-7(10)6(5-8)9-11-4-2/h3-4H2,1-2H3/b9-6+
InChIKeyJWWSAAQQNZTRLC-RMKNXTFCSA-N
XLogP0.88
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-ethoxy-2-propanoylpent-2-enenitrile
CID 14983647
methyl 2-cyano-2-(2-fluoroethoxyimino)acetate
CID 54094558
(2E)-2-(ethoxymethylidene)-3-oxopentanenitrile
CID 120999899
methyl (2Z)-2-ethoxyiminobutanoate
CID 20717769
(2Z)-2-ethoxyiminopropanoic acid
CID 55298228
2-amino-2-oxo-N-prop-2-ynoxyethanimidoyl cyanide
CID 71440030
2-N,3-N-diethoxybutane-2,3-diimine
CID 20677078
acetic acid;1,1-dibromo-N-ethoxymethanimine
CID 175187018
ethyl (2E)-2-[bis(dimethylamino)methoxyimino]-2-cyanoacetate
CID 73357406
methyl N-(N-ethoxy-C-ethylcarbonimidoyl)carbamate
CID 135514855
ethyl (2Z)-2-cyano-2-(2,3,4,5,6-pentachlorophenoxy)carbonyloxyiminoacetate
CID 88839635
alumane;ethyl propanoate
CID 174257559

Frequently Asked Questions

What is the IUPAC name of (1E)-N-ethoxy-2-oxobutanimidoyl cyanide?
The IUPAC name of (1E)-N-ethoxy-2-oxobutanimidoyl cyanide (CID 89161000) is (1E)-N-ethoxy-2-oxobutanimidoyl cyanide.
What is the SMILES notation for (1E)-N-ethoxy-2-oxobutanimidoyl cyanide?
The canonical SMILES for (1E)-N-ethoxy-2-oxobutanimidoyl cyanide is CCO/N=C(\C#N)C(=O)CC.
What is the InChIKey of (1E)-N-ethoxy-2-oxobutanimidoyl cyanide?
The InChIKey is JWWSAAQQNZTRLC-RMKNXTFCSA-N. The full InChI is InChI=1S/C7H10N2O2/c1-3-7(10)6(5-8)9-11-4-2/h3-4H2,1-2H3/b9-6+.
What are the key properties of (1E)-N-ethoxy-2-oxobutanimidoyl cyanide?
(1E)-N-ethoxy-2-oxobutanimidoyl cyanide has a molecular weight of 154.17 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-ethoxy-2-oxobutanimidoyl cyanide is sourced from PubChem (CID 89161000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).