1-(cyanomethyl)pyrrole-2-carboxylic acid

C7H6N2O2 — CID 51056070

IUPAC1-(cyanomethyl)pyrrole-2-carboxylic acid
SMILESN#CCn1cccc1C(=O)O
InChIInChI=1S/C7H6N2O2/c8-3-5-9-4-1-2-6(9)7(10)11/h1-2,4H,5H2,(H,10,11)
InChIKeySDJRLAOKQOIDRH-UHFFFAOYSA-N
MW150.14 g/mol
LogP0.71
Rot. Bonds2

About 1-(cyanomethyl)pyrrole-2-carboxylic acid

1-(cyanomethyl)pyrrole-2-carboxylic acid (PubChem CID 51056070) has the molecular formula C7H6N2O2 and a molecular weight of 150.14 g/mol. Its IUPAC name is 1-(cyanomethyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(cyanomethyl)pyrrole-2-carboxylic acid
PubChem CID51056070
Molecular FormulaC7H6N2O2
Molecular Weight150.14 g/mol
Exact Mass150.04
IUPAC Name1-(cyanomethyl)pyrrole-2-carboxylic acid
SMILESN#CCn1cccc1C(=O)O
InChIInChI=1S/C7H6N2O2/c8-3-5-9-4-1-2-6(9)7(10)11/h1-2,4H,5H2,(H,10,11)
InChIKeySDJRLAOKQOIDRH-UHFFFAOYSA-N
XLogP0.71
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.14
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-(cyanomethyl)pyrrole-2-carboxylic acid (CID 51056070) is 1-(cyanomethyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(cyanomethyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-(cyanomethyl)pyrrole-2-carboxylic acid is N#CCn1cccc1C(=O)O.
What is the InChIKey of 1-(cyanomethyl)pyrrole-2-carboxylic acid?
The InChIKey is SDJRLAOKQOIDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O2/c8-3-5-9-4-1-2-6(9)7(10)11/h1-2,4H,5H2,(H,10,11).
What are the key properties of 1-(cyanomethyl)pyrrole-2-carboxylic acid?
1-(cyanomethyl)pyrrole-2-carboxylic acid has a molecular weight of 150.14 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 51056070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).