4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylic acid

C11H8N2O3 — CID 4962350

IUPAC4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylic acid
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)O
InChIInChI=1S/C11H8N2O3/c1-7-9(11(14)15)8(6-12)10(16-7)13-4-2-3-5-13/h2-5H,1H3,(H,14,15)
InChIKeyVIJZLONZUHJCAO-UHFFFAOYSA-N
MW216.20 g/mol
LogP1.95
Rot. Bonds2

About 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylic acid

4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylic acid (PubChem CID 4962350) has the molecular formula C11H8N2O3 and a molecular weight of 216.20 g/mol. Its IUPAC name is 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylic acid.

Molecular Properties

Compound Name4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylic acid
PubChem CID4962350
Molecular FormulaC11H8N2O3
Molecular Weight216.20 g/mol
Exact Mass216.05
IUPAC Name4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylic acid
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)O
InChIInChI=1S/C11H8N2O3/c1-7-9(11(14)15)8(6-12)10(16-7)13-4-2-3-5-13/h2-5H,1H3,(H,14,15)
InChIKeyVIJZLONZUHJCAO-UHFFFAOYSA-N
XLogP1.95
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_F(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylic acid?
The IUPAC name of 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylic acid (CID 4962350) is 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylic acid.
What is the SMILES notation for 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylic acid?
The canonical SMILES for 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylic acid is Cc1oc(-n2cccc2)c(C#N)c1C(=O)O.
What is the InChIKey of 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylic acid?
The InChIKey is VIJZLONZUHJCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3/c1-7-9(11(14)15)8(6-12)10(16-7)13-4-2-3-5-13/h2-5H,1H3,(H,14,15).
What are the key properties of 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylic acid?
4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylic acid has a molecular weight of 216.20 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylic acid is sourced from PubChem (CID 4962350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).