2-(3-cyano-4-methoxypyrrol-1-yl)pyridine-4-carboxylic acid

C12H9N3O3 — CID 59477651

IUPAC2-(3-cyano-4-methoxypyrrol-1-yl)pyridine-4-carboxylic acid
SMILESCOc1cn(-c2cc(C(=O)O)ccn2)cc1C#N
InChIInChI=1S/C12H9N3O3/c1-18-10-7-15(6-9(10)5-13)11-4-8(12(16)17)2-3-14-11/h2-4,6-7H,1H3,(H,16,17)
InChIKeyMPUJEIWWNVWGKS-UHFFFAOYSA-N
MW243.22 g/mol
LogP1.45
Rot. Bonds3

About 2-(3-cyano-4-methoxypyrrol-1-yl)pyridine-4-carboxylic acid

2-(3-cyano-4-methoxypyrrol-1-yl)pyridine-4-carboxylic acid (PubChem CID 59477651) has the molecular formula C12H9N3O3 and a molecular weight of 243.22 g/mol. Its IUPAC name is 2-(3-cyano-4-methoxypyrrol-1-yl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-cyano-4-methoxypyrrol-1-yl)pyridine-4-carboxylic acid
PubChem CID59477651
Molecular FormulaC12H9N3O3
Molecular Weight243.22 g/mol
Exact Mass243.06
IUPAC Name2-(3-cyano-4-methoxypyrrol-1-yl)pyridine-4-carboxylic acid
SMILESCOc1cn(-c2cc(C(=O)O)ccn2)cc1C#N
InChIInChI=1S/C12H9N3O3/c1-18-10-7-15(6-9(10)5-13)11-4-8(12(16)17)2-3-14-11/h2-4,6-7H,1H3,(H,16,17)
InChIKeyMPUJEIWWNVWGKS-UHFFFAOYSA-N
XLogP1.45
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-4-methoxypyrrol-1-yl)pyridine-4-carboxylic acid?
The IUPAC name of 2-(3-cyano-4-methoxypyrrol-1-yl)pyridine-4-carboxylic acid (CID 59477651) is 2-(3-cyano-4-methoxypyrrol-1-yl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(3-cyano-4-methoxypyrrol-1-yl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-(3-cyano-4-methoxypyrrol-1-yl)pyridine-4-carboxylic acid is COc1cn(-c2cc(C(=O)O)ccn2)cc1C#N.
What is the InChIKey of 2-(3-cyano-4-methoxypyrrol-1-yl)pyridine-4-carboxylic acid?
The InChIKey is MPUJEIWWNVWGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3/c1-18-10-7-15(6-9(10)5-13)11-4-8(12(16)17)2-3-14-11/h2-4,6-7H,1H3,(H,16,17).
What are the key properties of 2-(3-cyano-4-methoxypyrrol-1-yl)pyridine-4-carboxylic acid?
2-(3-cyano-4-methoxypyrrol-1-yl)pyridine-4-carboxylic acid has a molecular weight of 243.22 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-4-methoxypyrrol-1-yl)pyridine-4-carboxylic acid is sourced from PubChem (CID 59477651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).