methyl 4-(2,2-dicyanoethenyl)-1-methylpyrrole-2-carboxylate

C11H9N3O2 — CID 2741850

IUPACmethyl 4-(2,2-dicyanoethenyl)-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C=C(C#N)C#N)cn1C
InChIInChI=1S/C11H9N3O2/c1-14-7-8(3-9(5-12)6-13)4-10(14)11(15)16-2/h3-4,7H,1-2H3
InChIKeyVCCHIGSFEKKVEE-UHFFFAOYSA-N
MW215.21 g/mol
LogP1.24
Rot. Bonds2

About methyl 4-(2,2-dicyanoethenyl)-1-methylpyrrole-2-carboxylate

methyl 4-(2,2-dicyanoethenyl)-1-methylpyrrole-2-carboxylate (PubChem CID 2741850) has the molecular formula C11H9N3O2 and a molecular weight of 215.21 g/mol. Its IUPAC name is methyl 4-(2,2-dicyanoethenyl)-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,2-dicyanoethenyl)-1-methylpyrrole-2-carboxylate
PubChem CID2741850
Molecular FormulaC11H9N3O2
Molecular Weight215.21 g/mol
Exact Mass215.07
IUPAC Namemethyl 4-(2,2-dicyanoethenyl)-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C=C(C#N)C#N)cn1C
InChIInChI=1S/C11H9N3O2/c1-14-7-8(3-9(5-12)6-13)4-10(14)11(15)16-2/h3-4,7H,1-2H3
InChIKeyVCCHIGSFEKKVEE-UHFFFAOYSA-N
XLogP1.24
TPSA78.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2-dicyanoethenyl)-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-(2,2-dicyanoethenyl)-1-methylpyrrole-2-carboxylate (CID 2741850) is methyl 4-(2,2-dicyanoethenyl)-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(2,2-dicyanoethenyl)-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(2,2-dicyanoethenyl)-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(C=C(C#N)C#N)cn1C.
What is the InChIKey of methyl 4-(2,2-dicyanoethenyl)-1-methylpyrrole-2-carboxylate?
The InChIKey is VCCHIGSFEKKVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2/c1-14-7-8(3-9(5-12)6-13)4-10(14)11(15)16-2/h3-4,7H,1-2H3.
What are the key properties of methyl 4-(2,2-dicyanoethenyl)-1-methylpyrrole-2-carboxylate?
methyl 4-(2,2-dicyanoethenyl)-1-methylpyrrole-2-carboxylate has a molecular weight of 215.21 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2-dicyanoethenyl)-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 2741850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).