ethyl 2-(4-isocyano-3-pyridinyl)acetate

C10H10N2O2 — CID 166495019

IUPACethyl 2-(4-isocyano-3-pyridinyl)acetate
SMILES[C-]#[N+]c1ccncc1CC(=O)OCC
InChIInChI=1S/C10H10N2O2/c1-3-14-10(13)6-8-7-12-5-4-9(8)11-2/h4-5,7H,3,6H2,1H3
InChIKeyAFPWLCZQQCTZRI-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.74
Rot. Bonds3

About ethyl 2-(4-isocyano-3-pyridinyl)acetate

ethyl 2-(4-isocyano-3-pyridinyl)acetate (PubChem CID 166495019) has the molecular formula C10H10N2O2 and a molecular weight of 190.20 g/mol. Its IUPAC name is ethyl 2-(4-isocyano-3-pyridinyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-isocyano-3-pyridinyl)acetate
PubChem CID166495019
Molecular FormulaC10H10N2O2
Molecular Weight190.20 g/mol
Exact Mass190.07
IUPAC Nameethyl 2-(4-isocyano-3-pyridinyl)acetate
SMILES[C-]#[N+]c1ccncc1CC(=O)OCC
InChIInChI=1S/C10H10N2O2/c1-3-14-10(13)6-8-7-12-5-4-9(8)11-2/h4-5,7H,3,6H2,1H3
InChIKeyAFPWLCZQQCTZRI-UHFFFAOYSA-N
XLogP1.74
TPSA43.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-(4-isocyano-3-pyridinyl)acetate 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

[4-(2-ethoxy-2-oxoethyl)-3-pyridinyl] propanoate
CID 156905483
ethyl 2-(4-isocyanophenyl)acetate
CID 20780504
ethyl 2-isoquinolin-6-ylacetate
CID 53408596
ethyl 2-(2-pyridin-4-yl-1H-imidazol-5-yl)acetate
CID 142689254
ethyl 3-(4-ethoxy-3-pyridinyl)-3-oxopropanoate
CID 131852523
ethyl 2-(2-ethylphenyl)acetate
CID 45489731
ethyl 3-oxo-4-pyridin-3-ylbutanoate
CID 62551209
ethyl 2-[5-iodo-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 133096650
ethyl 2-(4-amino-5-cyano-3-pyridinyl)acetate
CID 133098447
ethyl 2-[4-amino-5-(difluoromethyl)-3-pyridinyl]acetate
CID 134672783
ethyl 2-(3-fluoro-4-methyl-2-pyridinyl)acetate
CID 133096616
ethyl 4-(hydroxymethyl)pyridine-3-carboxylate
CID 112757154

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-isocyano-3-pyridinyl)acetate?
The IUPAC name of ethyl 2-(4-isocyano-3-pyridinyl)acetate (CID 166495019) is ethyl 2-(4-isocyano-3-pyridinyl)acetate.
What is the SMILES notation for ethyl 2-(4-isocyano-3-pyridinyl)acetate?
The canonical SMILES for ethyl 2-(4-isocyano-3-pyridinyl)acetate is [C-]#[N+]c1ccncc1CC(=O)OCC.
What is the InChIKey of ethyl 2-(4-isocyano-3-pyridinyl)acetate?
The InChIKey is AFPWLCZQQCTZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2/c1-3-14-10(13)6-8-7-12-5-4-9(8)11-2/h4-5,7H,3,6H2,1H3.
What are the key properties of ethyl 2-(4-isocyano-3-pyridinyl)acetate?
ethyl 2-(4-isocyano-3-pyridinyl)acetate has a molecular weight of 190.20 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-isocyano-3-pyridinyl)acetate is sourced from PubChem (CID 166495019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).