5-chloro-2-(2-cyanopyrrol-1-yl)pyridine-4-carboxylic acid

C11H6ClN3O2 — CID 114916771

IUPAC5-chloro-2-(2-cyanopyrrol-1-yl)pyridine-4-carboxylic acid
SMILESN#Cc1cccn1-c1cc(C(=O)O)c(Cl)cn1
InChIInChI=1S/C11H6ClN3O2/c12-9-6-14-10(4-8(9)11(16)17)15-3-1-2-7(15)5-13/h1-4,6H,(H,16,17)
InChIKeyBXHXBDXJYAAYMM-UHFFFAOYSA-N
MW247.64 g/mol
LogP2.10
Rot. Bonds2

About 5-chloro-2-(2-cyanopyrrol-1-yl)pyridine-4-carboxylic acid

5-chloro-2-(2-cyanopyrrol-1-yl)pyridine-4-carboxylic acid (PubChem CID 114916771) has the molecular formula C11H6ClN3O2 and a molecular weight of 247.64 g/mol. Its IUPAC name is 5-chloro-2-(2-cyanopyrrol-1-yl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-(2-cyanopyrrol-1-yl)pyridine-4-carboxylic acid
PubChem CID114916771
Molecular FormulaC11H6ClN3O2
Molecular Weight247.64 g/mol
Exact Mass247.01
IUPAC Name5-chloro-2-(2-cyanopyrrol-1-yl)pyridine-4-carboxylic acid
SMILESN#Cc1cccn1-c1cc(C(=O)O)c(Cl)cn1
InChIInChI=1S/C11H6ClN3O2/c12-9-6-14-10(4-8(9)11(16)17)15-3-1-2-7(15)5-13/h1-4,6H,(H,16,17)
InChIKeyBXHXBDXJYAAYMM-UHFFFAOYSA-N
XLogP2.10
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.64
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-cyanopyrrol-1-yl)pyridine-4-carboxylic acid?
The IUPAC name of 5-chloro-2-(2-cyanopyrrol-1-yl)pyridine-4-carboxylic acid (CID 114916771) is 5-chloro-2-(2-cyanopyrrol-1-yl)pyridine-4-carboxylic acid.
What is the SMILES notation for 5-chloro-2-(2-cyanopyrrol-1-yl)pyridine-4-carboxylic acid?
The canonical SMILES for 5-chloro-2-(2-cyanopyrrol-1-yl)pyridine-4-carboxylic acid is N#Cc1cccn1-c1cc(C(=O)O)c(Cl)cn1.
What is the InChIKey of 5-chloro-2-(2-cyanopyrrol-1-yl)pyridine-4-carboxylic acid?
The InChIKey is BXHXBDXJYAAYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClN3O2/c12-9-6-14-10(4-8(9)11(16)17)15-3-1-2-7(15)5-13/h1-4,6H,(H,16,17).
What are the key properties of 5-chloro-2-(2-cyanopyrrol-1-yl)pyridine-4-carboxylic acid?
5-chloro-2-(2-cyanopyrrol-1-yl)pyridine-4-carboxylic acid has a molecular weight of 247.64 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-cyanopyrrol-1-yl)pyridine-4-carboxylic acid is sourced from PubChem (CID 114916771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).