4-(2-cyanopyrrol-1-yl)-6-methylpyridine-3-carboxylic acid

C12H9N3O2 — CID 114650578

IUPAC4-(2-cyanopyrrol-1-yl)-6-methylpyridine-3-carboxylic acid
SMILESCc1cc(-n2cccc2C#N)c(C(=O)O)cn1
InChIInChI=1S/C12H9N3O2/c1-8-5-11(10(7-14-8)12(16)17)15-4-2-3-9(15)6-13/h2-5,7H,1H3,(H,16,17)
InChIKeyQXAPWEXJBLYZMT-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.75
Rot. Bonds2

About 4-(2-cyanopyrrol-1-yl)-6-methylpyridine-3-carboxylic acid

4-(2-cyanopyrrol-1-yl)-6-methylpyridine-3-carboxylic acid (PubChem CID 114650578) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is 4-(2-cyanopyrrol-1-yl)-6-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-cyanopyrrol-1-yl)-6-methylpyridine-3-carboxylic acid
PubChem CID114650578
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Name4-(2-cyanopyrrol-1-yl)-6-methylpyridine-3-carboxylic acid
SMILESCc1cc(-n2cccc2C#N)c(C(=O)O)cn1
InChIInChI=1S/C12H9N3O2/c1-8-5-11(10(7-14-8)12(16)17)15-4-2-3-9(15)6-13/h2-5,7H,1H3,(H,16,17)
InChIKeyQXAPWEXJBLYZMT-UHFFFAOYSA-N
XLogP1.75
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-(2-cyanopyrrol-1-yl)pyridine-4-carboxylic acid
CID 114916771
2-(2-cyanopyrrol-1-yl)pyridine-3-carboxylic acid
CID 114650657
6-methyl-4-pyrrolidin-1-ylpyridine-3-carboxylic acid
CID 81233197
4,6-dimethylpyridine-3-carboxylic acid
CID 817290
1-(4,6-dimethylpyrimidin-2-yl)pyrrole-2-carbonitrile
CID 114653466
6-methyl-4-(3-propan-2-ylpyrazol-1-yl)pyridine-3-carboxylic acid
CID 81229099
6-methyl-4-piperazin-1-ylpyridine-3-carboxylic acid
CID 81232904
4-(2-cyanopyrrol-1-yl)-2-nitrobenzoic acid
CID 114650597
1-(2-cyano-4-methylphenyl)pyrrole-2-carbonitrile
CID 107928037
6-methyl-4-(4-methylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 81233113
6-methyl-4-phenylpyridine-3-carboxylic acid
CID 82113463
6-methyl-4-(4-propan-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 81232217

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanopyrrol-1-yl)-6-methylpyridine-3-carboxylic acid?
The IUPAC name of 4-(2-cyanopyrrol-1-yl)-6-methylpyridine-3-carboxylic acid (CID 114650578) is 4-(2-cyanopyrrol-1-yl)-6-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 4-(2-cyanopyrrol-1-yl)-6-methylpyridine-3-carboxylic acid?
The canonical SMILES for 4-(2-cyanopyrrol-1-yl)-6-methylpyridine-3-carboxylic acid is Cc1cc(-n2cccc2C#N)c(C(=O)O)cn1.
What is the InChIKey of 4-(2-cyanopyrrol-1-yl)-6-methylpyridine-3-carboxylic acid?
The InChIKey is QXAPWEXJBLYZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c1-8-5-11(10(7-14-8)12(16)17)15-4-2-3-9(15)6-13/h2-5,7H,1H3,(H,16,17).
What are the key properties of 4-(2-cyanopyrrol-1-yl)-6-methylpyridine-3-carboxylic acid?
4-(2-cyanopyrrol-1-yl)-6-methylpyridine-3-carboxylic acid has a molecular weight of 227.22 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanopyrrol-1-yl)-6-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 114650578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).