diethyl 3-imino-2-isocyanopentanedioate

C10H14N2O4 — CID 90849207

IUPACdiethyl 3-imino-2-isocyanopentanedioate
SMILES[H]/N=C(\CC(=O)OCC)C([N+]#[C-])C(=O)OCC
InChIInChI=1S/C10H14N2O4/c1-4-15-8(13)6-7(11)9(12-3)10(14)16-5-2/h9,11H,4-6H2,1-2H3/b11-7+
InChIKeyJMJYJCCUGIVEPC-YRNVUSSQSA-N
MW226.23 g/mol
LogP0.81
Rot. Bonds6

About diethyl 3-imino-2-isocyanopentanedioate

diethyl 3-imino-2-isocyanopentanedioate (PubChem CID 90849207) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is diethyl 3-imino-2-isocyanopentanedioate.

Molecular Properties

Compound Namediethyl 3-imino-2-isocyanopentanedioate
PubChem CID90849207
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Namediethyl 3-imino-2-isocyanopentanedioate
SMILES[H]/N=C(\CC(=O)OCC)C([N+]#[C-])C(=O)OCC
InChIInChI=1S/C10H14N2O4/c1-4-15-8(13)6-7(11)9(12-3)10(14)16-5-2/h9,11H,4-6H2,1-2H3/b11-7+
InChIKeyJMJYJCCUGIVEPC-YRNVUSSQSA-N
XLogP0.81
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-2-imino-4-oxo-1-phenylbutane-1-sulfinic acid
CID 57074835
diethyl 2-isocyanobutanedioate
CID 4984859
diethyl propanedioate;ethane
CID 123991095
ethyl 3-iminohexanoate
CID 21426807
(3-ethoxy-3-oxopropanimidoyl)imino-iminoazanium
CID 162292159
butane;diethyl propanedioate
CID 87110467
ethyl 2,2-diisocyanoethanimidate
CID 90689305
diethyl propanedioate;titanium
CID 174779178
(4R)-7-ethoxy-2-imino-4-methyl-5,7-dioxoheptanoic acid
CID 174606084
diethyl 2-hydroxybutanedioate;diethyl propanedioate
CID 174923020
ethyl 3-ethoxy-3-iminopropanoate;propanoic acid;hydrochloride
CID 160619856
ethyl 4-imino-3-oxobutanoate
CID 91505562

Frequently Asked Questions

What is the IUPAC name of diethyl 3-imino-2-isocyanopentanedioate?
The IUPAC name of diethyl 3-imino-2-isocyanopentanedioate (CID 90849207) is diethyl 3-imino-2-isocyanopentanedioate.
What is the SMILES notation for diethyl 3-imino-2-isocyanopentanedioate?
The canonical SMILES for diethyl 3-imino-2-isocyanopentanedioate is [H]/N=C(\CC(=O)OCC)C([N+]#[C-])C(=O)OCC.
What is the InChIKey of diethyl 3-imino-2-isocyanopentanedioate?
The InChIKey is JMJYJCCUGIVEPC-YRNVUSSQSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-4-15-8(13)6-7(11)9(12-3)10(14)16-5-2/h9,11H,4-6H2,1-2H3/b11-7+.
What are the key properties of diethyl 3-imino-2-isocyanopentanedioate?
diethyl 3-imino-2-isocyanopentanedioate has a molecular weight of 226.23 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-imino-2-isocyanopentanedioate is sourced from PubChem (CID 90849207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).