diethyl 2-isocyanobutanedioate

C9H13NO4 — CID 4984859

IUPACdiethyl 2-isocyanobutanedioate
SMILES[C-]#[N+]C(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C9H13NO4/c1-4-13-8(11)6-7(10-3)9(12)14-5-2/h7H,4-6H2,1-2H3
InChIKeyRZKHADUGEFZXGM-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.79
Rot. Bonds5

About diethyl 2-isocyanobutanedioate

diethyl 2-isocyanobutanedioate (PubChem CID 4984859) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is diethyl 2-isocyanobutanedioate.

Molecular Properties

Compound Namediethyl 2-isocyanobutanedioate
PubChem CID4984859
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Namediethyl 2-isocyanobutanedioate
SMILES[C-]#[N+]C(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C9H13NO4/c1-4-13-8(11)6-7(10-3)9(12)14-5-2/h7H,4-6H2,1-2H3
InChIKeyRZKHADUGEFZXGM-UHFFFAOYSA-N
XLogP0.79
TPSA56.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl 2-isocyanobutanedioate 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 (3S)-3-hydroxy-4-isocyanobutanoate
CID 59043185
tetraethyl pentane-1,2,4,5-tetracarboxylate
CID 12576810
diethyl 2-ethyl-3-methylpentanedioate
CID 13403909
diethyl (2S)-2-chlorobutanedioate
CID 45116938
diethyl (2S)-2-bromobutanedioate
CID 10422366
diethyl 2-propan-2-yloxybutanedioate
CID 139989245
diethyl 2-carbamoylbutanedioate
CID 88798137
6-ethoxy-3,4-bis(ethoxycarbonyl)-6-oxohexanoic acid
CID 18705246
diethyl 2-hydroxybutanedioate;diethyl propanedioate
CID 174923020
diethyl 2-hydroxybutanedioate;oxalic acid
CID 162333758
diethyl 3-imino-2-isocyanopentanedioate
CID 90849207
ethyl (1,2-13C2)butanoate
CID 157463359

Frequently Asked Questions

What is the IUPAC name of diethyl 2-isocyanobutanedioate?
The IUPAC name of diethyl 2-isocyanobutanedioate (CID 4984859) is diethyl 2-isocyanobutanedioate.
What is the SMILES notation for diethyl 2-isocyanobutanedioate?
The canonical SMILES for diethyl 2-isocyanobutanedioate is [C-]#[N+]C(CC(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-isocyanobutanedioate?
The InChIKey is RZKHADUGEFZXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-4-13-8(11)6-7(10-3)9(12)14-5-2/h7H,4-6H2,1-2H3.
What are the key properties of diethyl 2-isocyanobutanedioate?
diethyl 2-isocyanobutanedioate has a molecular weight of 199.21 g/mol, XLogP of 0.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-isocyanobutanedioate is sourced from PubChem (CID 4984859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).