4-(cyanomethyl)-1H-pyrrole-2-carboxylic acid

C7H6N2O2 — CID 66954922

IUPAC4-(cyanomethyl)-1H-pyrrole-2-carboxylic acid
SMILESN#CCc1c[nH]c(C(=O)O)c1
InChIInChI=1S/C7H6N2O2/c8-2-1-5-3-6(7(10)11)9-4-5/h3-4,9H,1H2,(H,10,11)
InChIKeyLSHZFENRMBNTBW-UHFFFAOYSA-N
MW150.14 g/mol
LogP0.78
Rot. Bonds2

About 4-(cyanomethyl)-1H-pyrrole-2-carboxylic acid

4-(cyanomethyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 66954922) has the molecular formula C7H6N2O2 and a molecular weight of 150.14 g/mol. Its IUPAC name is 4-(cyanomethyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(cyanomethyl)-1H-pyrrole-2-carboxylic acid
PubChem CID66954922
Molecular FormulaC7H6N2O2
Molecular Weight150.14 g/mol
Exact Mass150.04
IUPAC Name4-(cyanomethyl)-1H-pyrrole-2-carboxylic acid
SMILESN#CCc1c[nH]c(C(=O)O)c1
InChIInChI=1S/C7H6N2O2/c8-2-1-5-3-6(7(10)11)9-4-5/h3-4,9H,1H2,(H,10,11)
InChIKeyLSHZFENRMBNTBW-UHFFFAOYSA-N
XLogP0.78
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.14
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-(cyanomethyl)-1H-pyrrole-2-carboxylic acid (CID 66954922) is 4-(cyanomethyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(cyanomethyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(cyanomethyl)-1H-pyrrole-2-carboxylic acid is N#CCc1c[nH]c(C(=O)O)c1.
What is the InChIKey of 4-(cyanomethyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is LSHZFENRMBNTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O2/c8-2-1-5-3-6(7(10)11)9-4-5/h3-4,9H,1H2,(H,10,11).
What are the key properties of 4-(cyanomethyl)-1H-pyrrole-2-carboxylic acid?
4-(cyanomethyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 150.14 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 66954922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).