ethyl 2-cyanoacetate;1-iodobutane

C9H16INO2 — CID 20557399

IUPACethyl 2-cyanoacetate;1-iodobutane
SMILESCCCCI.CCOC(=O)CC#N
InChIInChI=1S/C5H7NO2.C4H9I/c1-2-8-5(7)3-4-6;1-2-3-4-5/h2-3H2,1H3;2-4H2,1H3
InChIKeyDTMBBJMZKOOEDO-UHFFFAOYSA-N
MW297.14 g/mol
LogP2.68
Rot. Bonds4

About ethyl 2-cyanoacetate;1-iodobutane

ethyl 2-cyanoacetate;1-iodobutane (PubChem CID 20557399) has the molecular formula C9H16INO2 and a molecular weight of 297.14 g/mol. Its IUPAC name is ethyl 2-cyanoacetate;1-iodobutane.

Molecular Properties

Compound Nameethyl 2-cyanoacetate;1-iodobutane
PubChem CID20557399
Molecular FormulaC9H16INO2
Molecular Weight297.14 g/mol
Exact Mass297.02
IUPAC Nameethyl 2-cyanoacetate;1-iodobutane
SMILESCCCCI.CCOC(=O)CC#N
InChIInChI=1S/C5H7NO2.C4H9I/c1-2-8-5(7)3-4-6;1-2-3-4-5/h2-3H2,1H3;2-4H2,1H3
InChIKeyDTMBBJMZKOOEDO-UHFFFAOYSA-N
XLogP2.68
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.14
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethyl 2-cyanoacetate;1-iodobutane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(azanylidyne(113C)methyl)acetate
CID 71316554
ethyl 2-cyanoacetate;propanedinitrile
CID 175044548
ethyl 4-(2-cyanoacetyl)oxybutanoate
CID 87389703
ethyl 2-chloroacetate;ethyl 2-cyanoacetate;methanedithione
CID 134555767
(2-ethoxy-2-oxoethyl) 3-oxobutanoate;ethyl 2-cyanoacetate;ethyl 3-oxobutanoate;methane
CID 161359748
ethyl 2-(2-cyanoacetyl)oxy-2-methylpropanoate
CID 11344645
ethyl 6-iodohexanoate
CID 10880140
ethyl 3-iodopropanoate
CID 10911297
butyl 2-(2-cyanoacetyl)oxypropanoate
CID 23325215
acetic acid;1-iodobutane
CID 162318478
diethyl octa-3,5-diynedioate
CID 87382597
[dibutyl-[dibutyl-(2-cyanoacetyl)oxystannyl]oxystannyl] 2-cyanoacetate
CID 88826560

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyanoacetate;1-iodobutane?
The IUPAC name of ethyl 2-cyanoacetate;1-iodobutane (CID 20557399) is ethyl 2-cyanoacetate;1-iodobutane.
What is the SMILES notation for ethyl 2-cyanoacetate;1-iodobutane?
The canonical SMILES for ethyl 2-cyanoacetate;1-iodobutane is CCCCI.CCOC(=O)CC#N.
What is the InChIKey of ethyl 2-cyanoacetate;1-iodobutane?
The InChIKey is DTMBBJMZKOOEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2.C4H9I/c1-2-8-5(7)3-4-6;1-2-3-4-5/h2-3H2,1H3;2-4H2,1H3.
What are the key properties of ethyl 2-cyanoacetate;1-iodobutane?
ethyl 2-cyanoacetate;1-iodobutane has a molecular weight of 297.14 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyanoacetate;1-iodobutane is sourced from PubChem (CID 20557399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).