3-cyano-1-methylpyrrole-2-carboxylic acid

C7H6N2O2 — CID 45082028

IUPAC3-cyano-1-methylpyrrole-2-carboxylic acid
SMILESCn1ccc(C#N)c1C(=O)O
InChIInChI=1S/C7H6N2O2/c1-9-3-2-5(4-8)6(9)7(10)11/h2-3H,1H3,(H,10,11)
InChIKeyFAUNUNUEPUJUJF-UHFFFAOYSA-N
MW150.14 g/mol
LogP0.59
Rot. Bonds1

About 3-cyano-1-methylpyrrole-2-carboxylic acid

3-cyano-1-methylpyrrole-2-carboxylic acid (PubChem CID 45082028) has the molecular formula C7H6N2O2 and a molecular weight of 150.14 g/mol. Its IUPAC name is 3-cyano-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-cyano-1-methylpyrrole-2-carboxylic acid
PubChem CID45082028
Molecular FormulaC7H6N2O2
Molecular Weight150.14 g/mol
Exact Mass150.04
IUPAC Name3-cyano-1-methylpyrrole-2-carboxylic acid
SMILESCn1ccc(C#N)c1C(=O)O
InChIInChI=1S/C7H6N2O2/c1-9-3-2-5(4-8)6(9)7(10)11/h2-3H,1H3,(H,10,11)
InChIKeyFAUNUNUEPUJUJF-UHFFFAOYSA-N
XLogP0.59
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.14
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 3-cyano-1-methylpyrrole-2-carboxylic acid (CID 45082028) is 3-cyano-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 3-cyano-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 3-cyano-1-methylpyrrole-2-carboxylic acid is Cn1ccc(C#N)c1C(=O)O.
What is the InChIKey of 3-cyano-1-methylpyrrole-2-carboxylic acid?
The InChIKey is FAUNUNUEPUJUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O2/c1-9-3-2-5(4-8)6(9)7(10)11/h2-3H,1H3,(H,10,11).
What are the key properties of 3-cyano-1-methylpyrrole-2-carboxylic acid?
3-cyano-1-methylpyrrole-2-carboxylic acid has a molecular weight of 150.14 g/mol, XLogP of 0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 45082028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).