ethyl 2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate

C10H14N2O3 — CID 71320268

IUPACethyl 2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate
SMILESCCOC(=O)C(N=C=O)=C1CCCN1C
InChIInChI=1S/C10H14N2O3/c1-3-15-10(14)9(11-7-13)8-5-4-6-12(8)2/h3-6H2,1-2H3
InChIKeyCPRGCAFMLNMJTJ-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.82
Rot. Bonds3

About ethyl 2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate

ethyl 2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate (PubChem CID 71320268) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is ethyl 2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl 2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate
PubChem CID71320268
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Nameethyl 2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate
SMILESCCOC(=O)C(N=C=O)=C1CCCN1C
InChIInChI=1S/C10H14N2O3/c1-3-15-10(14)9(11-7-13)8-5-4-6-12(8)2/h3-6H2,1-2H3
InChIKeyCPRGCAFMLNMJTJ-UHFFFAOYSA-N
XLogP0.82
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate?
The IUPAC name of ethyl 2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate (CID 71320268) is ethyl 2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate.
What is the SMILES notation for ethyl 2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate?
The canonical SMILES for ethyl 2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate is CCOC(=O)C(N=C=O)=C1CCCN1C.
What is the InChIKey of ethyl 2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate?
The InChIKey is CPRGCAFMLNMJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-3-15-10(14)9(11-7-13)8-5-4-6-12(8)2/h3-6H2,1-2H3.
What are the key properties of ethyl 2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate?
ethyl 2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate has a molecular weight of 210.23 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate is sourced from PubChem (CID 71320268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).