2-methylpropyl 2-cyano-2-pyrrol-1-ylacetate

C11H14N2O2 — CID 143793220

IUPAC2-methylpropyl 2-cyano-2-pyrrol-1-ylacetate
SMILESCC(C)COC(=O)C(C#N)n1cccc1
InChIInChI=1S/C11H14N2O2/c1-9(2)8-15-11(14)10(7-12)13-5-3-4-6-13/h3-6,9-10H,8H2,1-2H3
InChIKeyRTJWBRYXPDWJSY-UHFFFAOYSA-N
MW206.25 g/mol
LogP1.75
Rot. Bonds4

About 2-methylpropyl 2-cyano-2-pyrrol-1-ylacetate

2-methylpropyl 2-cyano-2-pyrrol-1-ylacetate (PubChem CID 143793220) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is 2-methylpropyl 2-cyano-2-pyrrol-1-ylacetate.

Molecular Properties

Compound Name2-methylpropyl 2-cyano-2-pyrrol-1-ylacetate
PubChem CID143793220
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Name2-methylpropyl 2-cyano-2-pyrrol-1-ylacetate
SMILESCC(C)COC(=O)C(C#N)n1cccc1
InChIInChI=1S/C11H14N2O2/c1-9(2)8-15-11(14)10(7-12)13-5-3-4-6-13/h3-6,9-10H,8H2,1-2H3
InChIKeyRTJWBRYXPDWJSY-UHFFFAOYSA-N
XLogP1.75
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-cyano-2-pyrrol-1-ylacetate?
The IUPAC name of 2-methylpropyl 2-cyano-2-pyrrol-1-ylacetate (CID 143793220) is 2-methylpropyl 2-cyano-2-pyrrol-1-ylacetate.
What is the SMILES notation for 2-methylpropyl 2-cyano-2-pyrrol-1-ylacetate?
The canonical SMILES for 2-methylpropyl 2-cyano-2-pyrrol-1-ylacetate is CC(C)COC(=O)C(C#N)n1cccc1.
What is the InChIKey of 2-methylpropyl 2-cyano-2-pyrrol-1-ylacetate?
The InChIKey is RTJWBRYXPDWJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-9(2)8-15-11(14)10(7-12)13-5-3-4-6-13/h3-6,9-10H,8H2,1-2H3.
What are the key properties of 2-methylpropyl 2-cyano-2-pyrrol-1-ylacetate?
2-methylpropyl 2-cyano-2-pyrrol-1-ylacetate has a molecular weight of 206.25 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-cyano-2-pyrrol-1-ylacetate is sourced from PubChem (CID 143793220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).