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

C9H12N2O3 — CID 71323295

IUPACmethyl 2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate
SMILESCOC(=O)C(N=C=O)=C1CCCN1C
InChIInChI=1S/C9H12N2O3/c1-11-5-3-4-7(11)8(10-6-12)9(13)14-2/h3-5H2,1-2H3
InChIKeyXPVSMLRMISULGC-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.43
Rot. Bonds2

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

methyl 2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate (PubChem CID 71323295) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is methyl 2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate.

Molecular Properties

Compound Namemethyl 2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate
PubChem CID71323295
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Namemethyl 2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate
SMILESCOC(=O)C(N=C=O)=C1CCCN1C
InChIInChI=1S/C9H12N2O3/c1-11-5-3-4-7(11)8(10-6-12)9(13)14-2/h3-5H2,1-2H3
InChIKeyXPVSMLRMISULGC-UHFFFAOYSA-N
XLogP0.43
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.43
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 methyl 2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate?
The IUPAC name of methyl 2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate (CID 71323295) is methyl 2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate.
What is the SMILES notation for methyl 2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate?
The canonical SMILES for methyl 2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate is COC(=O)C(N=C=O)=C1CCCN1C.
What is the InChIKey of methyl 2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate?
The InChIKey is XPVSMLRMISULGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-11-5-3-4-7(11)8(10-6-12)9(13)14-2/h3-5H2,1-2H3.
What are the key properties of methyl 2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate?
methyl 2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate has a molecular weight of 196.21 g/mol, XLogP of 0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate is sourced from PubChem (CID 71323295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).