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

C9H12N2O3 — CID 131863102

IUPACmethyl (2Z)-2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate
SMILESCOC(=O)/C(N=C=O)=C1\CCCN1C
InChIInChI=1S/C9H12N2O3/c1-11-5-3-4-7(11)8(10-6-12)9(13)14-2/h3-5H2,1-2H3/b8-7-
InChIKeyXPVSMLRMISULGC-FPLPWBNLSA-N
MW196.21 g/mol
LogP0.43
Rot. Bonds2

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

methyl (2Z)-2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate (PubChem CID 131863102) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is methyl (2Z)-2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate
PubChem CID131863102
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Namemethyl (2Z)-2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate
SMILESCOC(=O)/C(N=C=O)=C1\CCCN1C
InChIInChI=1S/C9H12N2O3/c1-11-5-3-4-7(11)8(10-6-12)9(13)14-2/h3-5H2,1-2H3/b8-7-
InChIKeyXPVSMLRMISULGC-FPLPWBNLSA-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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Related Compounds

4-(1-Methylpyrrolidin-2-ylidene)oxazol-5(4H)-one
CID 13597068
Ethyl isocyanato(1-methylpyrrolidin-2-ylidene)acetate
CID 71320268
Methyl isocyanato(1-methylpyrrolidin-2-ylidene)acetate
CID 71323295
5(4H)-Oxazolone, 4-(1-methyl-2-pyrrolidinylidene)-
CID 85532074
ethyl (2Z)-2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate
CID 131863017

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate?
The IUPAC name of methyl (2Z)-2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate (CID 131863102) is methyl (2Z)-2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate.
What is the SMILES notation for methyl (2Z)-2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate?
The canonical SMILES for methyl (2Z)-2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate is COC(=O)/C(N=C=O)=C1\CCCN1C.
What is the InChIKey of methyl (2Z)-2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate?
The InChIKey is XPVSMLRMISULGC-FPLPWBNLSA-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/b8-7-.
What are the key properties of methyl (2Z)-2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate?
methyl (2Z)-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 (2Z)-2-isocyanato-2-(1-methylpyrrolidin-2-ylidene)acetate is sourced from PubChem (CID 131863102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).