methyl 2-cyano-2-isocyanoacetate

C5H4N2O2 — CID 134871318

IUPACmethyl 2-cyano-2-isocyanoacetate
SMILES[C-]#[N+]C(C#N)C(=O)OC
InChIInChI=1S/C5H4N2O2/c1-7-4(3-6)5(8)9-2/h4H,2H3
InChIKeyPYXRWZJDTJRAHQ-UHFFFAOYSA-N
MW124.10 g/mol
LogP-0.03
Rot. Bonds1

About methyl 2-cyano-2-isocyanoacetate

methyl 2-cyano-2-isocyanoacetate (PubChem CID 134871318) has the molecular formula C5H4N2O2 and a molecular weight of 124.10 g/mol. Its IUPAC name is methyl 2-cyano-2-isocyanoacetate.

Molecular Properties

Compound Namemethyl 2-cyano-2-isocyanoacetate
PubChem CID134871318
Molecular FormulaC5H4N2O2
Molecular Weight124.10 g/mol
Exact Mass124.03
IUPAC Namemethyl 2-cyano-2-isocyanoacetate
SMILES[C-]#[N+]C(C#N)C(=O)OC
InChIInChI=1S/C5H4N2O2/c1-7-4(3-6)5(8)9-2/h4H,2H3
InChIKeyPYXRWZJDTJRAHQ-UHFFFAOYSA-N
XLogP-0.03
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.10
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-cyano-2-isocyanoacetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-isocyanoacetate?
The IUPAC name of methyl 2-cyano-2-isocyanoacetate (CID 134871318) is methyl 2-cyano-2-isocyanoacetate.
What is the SMILES notation for methyl 2-cyano-2-isocyanoacetate?
The canonical SMILES for methyl 2-cyano-2-isocyanoacetate is [C-]#[N+]C(C#N)C(=O)OC.
What is the InChIKey of methyl 2-cyano-2-isocyanoacetate?
The InChIKey is PYXRWZJDTJRAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O2/c1-7-4(3-6)5(8)9-2/h4H,2H3.
What are the key properties of methyl 2-cyano-2-isocyanoacetate?
methyl 2-cyano-2-isocyanoacetate has a molecular weight of 124.10 g/mol, XLogP of -0.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-isocyanoacetate is sourced from PubChem (CID 134871318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).