diethyl 4-cyano-2-(hydroxymethyl)-2-isocyanopentanedioate

C12H16N2O5 — CID 91495688

IUPACdiethyl 4-cyano-2-(hydroxymethyl)-2-isocyanopentanedioate
SMILES[C-]#[N+]C(CO)(CC(C#N)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H16N2O5/c1-4-18-10(16)9(7-13)6-12(8-15,14-3)11(17)19-5-2/h9,15H,4-6,8H2,1-2H3
InChIKeyVNDOISHGMQQTPW-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.29
Rot. Bonds7

About diethyl 4-cyano-2-(hydroxymethyl)-2-isocyanopentanedioate

diethyl 4-cyano-2-(hydroxymethyl)-2-isocyanopentanedioate (PubChem CID 91495688) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is diethyl 4-cyano-2-(hydroxymethyl)-2-isocyanopentanedioate.

Molecular Properties

Compound Namediethyl 4-cyano-2-(hydroxymethyl)-2-isocyanopentanedioate
PubChem CID91495688
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Namediethyl 4-cyano-2-(hydroxymethyl)-2-isocyanopentanedioate
SMILES[C-]#[N+]C(CO)(CC(C#N)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H16N2O5/c1-4-18-10(16)9(7-13)6-12(8-15,14-3)11(17)19-5-2/h9,15H,4-6,8H2,1-2H3
InChIKeyVNDOISHGMQQTPW-UHFFFAOYSA-N
XLogP0.29
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl 4-cyano-2-(hydroxymethyl)-2-isocyanopentanedioate 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-cyano-4,4-dimethylpentanoate
CID 154241927
ethyl 2-cyano-4-hydroxy-4-methylpentanoate
CID 114290111
diethyl 2,4-dicyanopentanedioate
CID 15932776
potassium 2-cyano-3-ethoxy-3-oxopropan-1-olate
CID 21019425
ethyl 2-cyano-5,5-dimethyl-4-oxohexanoate
CID 71381846
diethyl (2R)-2-cyanopentanedioate
CID 51381364
diethyl 2,4-dicyano-2-(hydroxymethyl)pentanedioate;bis([3-ethoxy-2-(hydroxymethyl)-3-oxoprop-1-enylidene]azanide);bis(ethyl 2-cyanoprop-2-enoate);methane;hydroxide
CID 162228242
ethyl (2R)-2-cyano-4,4-diethoxybutanoate
CID 40640298
ethyl 2-acetyl-2-[cyano(isocyano)methyl]-3-methylbutanoate
CID 158400674
ethyl 2-cyano-5-oxopentanoate
CID 15888400
ethyl 2-cyano-4-methylsulfanylbutanoate
CID 14585617
ethyl 2-cyano-3-(2,3,4,5,6-pentamethylphenyl)propanoate
CID 2803592

Frequently Asked Questions

What is the IUPAC name of diethyl 4-cyano-2-(hydroxymethyl)-2-isocyanopentanedioate?
The IUPAC name of diethyl 4-cyano-2-(hydroxymethyl)-2-isocyanopentanedioate (CID 91495688) is diethyl 4-cyano-2-(hydroxymethyl)-2-isocyanopentanedioate.
What is the SMILES notation for diethyl 4-cyano-2-(hydroxymethyl)-2-isocyanopentanedioate?
The canonical SMILES for diethyl 4-cyano-2-(hydroxymethyl)-2-isocyanopentanedioate is [C-]#[N+]C(CO)(CC(C#N)C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 4-cyano-2-(hydroxymethyl)-2-isocyanopentanedioate?
The InChIKey is VNDOISHGMQQTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-4-18-10(16)9(7-13)6-12(8-15,14-3)11(17)19-5-2/h9,15H,4-6,8H2,1-2H3.
What are the key properties of diethyl 4-cyano-2-(hydroxymethyl)-2-isocyanopentanedioate?
diethyl 4-cyano-2-(hydroxymethyl)-2-isocyanopentanedioate has a molecular weight of 268.27 g/mol, XLogP of 0.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-cyano-2-(hydroxymethyl)-2-isocyanopentanedioate is sourced from PubChem (CID 91495688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).