6-[2-(cyclohex-3-ene-1-carbonyl)pyrrol-2-yl]pyridine-3-carboxylic acid

C17H16N2O3 — CID 57014850

IUPAC6-[2-(cyclohex-3-ene-1-carbonyl)pyrrol-2-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(C2(C(=O)C3CC=CCC3)C=CC=N2)nc1
InChIInChI=1S/C17H16N2O3/c20-15(12-5-2-1-3-6-12)17(9-4-10-19-17)14-8-7-13(11-18-14)16(21)22/h1-2,4,7-12H,3,5-6H2,(H,21,22)
InChIKeyDGBMDYBUTSXQKV-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.54
Rot. Bonds4

About 6-[2-(cyclohex-3-ene-1-carbonyl)pyrrol-2-yl]pyridine-3-carboxylic acid

6-[2-(cyclohex-3-ene-1-carbonyl)pyrrol-2-yl]pyridine-3-carboxylic acid (PubChem CID 57014850) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 6-[2-(cyclohex-3-ene-1-carbonyl)pyrrol-2-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-(cyclohex-3-ene-1-carbonyl)pyrrol-2-yl]pyridine-3-carboxylic acid
PubChem CID57014850
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name6-[2-(cyclohex-3-ene-1-carbonyl)pyrrol-2-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(C2(C(=O)C3CC=CCC3)C=CC=N2)nc1
InChIInChI=1S/C17H16N2O3/c20-15(12-5-2-1-3-6-12)17(9-4-10-19-17)14-8-7-13(11-18-14)16(21)22/h1-2,4,7-12H,3,5-6H2,(H,21,22)
InChIKeyDGBMDYBUTSXQKV-UHFFFAOYSA-N
XLogP2.54
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-[2-(2,4-dichlorobenzoyl)pyrrol-2-yl]pyridine-3-carboxylic acid
CID 57314302
6-[2-(2-methylthiophene-3-carbonyl)pyrrol-2-yl]pyridine-3-carboxylic acid
CID 57221833
6-[2-(3,5-dichlorobenzoyl)pyrrol-2-yl]pyridine-3-carbonyl chloride
CID 57139231
6-cyclopentylpyridine-3-carboxylic acid
CID 82403519
6-(cyclopentylamino)pyridine-3-carboxylic acid
CID 1447952
6-(cyclopentanecarbonylamino)pyridine-3-carboxylic acid
CID 22099684
6-[2-(2-chloro-5-fluorobenzoyl)pyrrol-2-yl]pyridine-3-carbonyl chloride
CID 57156068
6-[2-[2-(2-methylfuran-3-yl)acetyl]pyrrol-2-yl]pyridine-3-carbonyl chloride
CID 57131484
6-[2-(4-fluoro-2-methylbenzoyl)pyrrol-2-yl]pyridine-3-carbonyl chloride
CID 57067918
6-(1-carboxy-3-fluoroazetidin-3-yl)pyridine-3-carboxylic acid
CID 142605962
(3E,7Z)-cyclodeca-3,7-diene-1-carboxylic acid
CID 177407584
2-(cyclohex-3-en-1-ylcarbamoyl)pyridine-4-carboxylic acid
CID 122055718

Frequently Asked Questions

What is the IUPAC name of 6-[2-(cyclohex-3-ene-1-carbonyl)pyrrol-2-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[2-(cyclohex-3-ene-1-carbonyl)pyrrol-2-yl]pyridine-3-carboxylic acid (CID 57014850) is 6-[2-(cyclohex-3-ene-1-carbonyl)pyrrol-2-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-(cyclohex-3-ene-1-carbonyl)pyrrol-2-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-(cyclohex-3-ene-1-carbonyl)pyrrol-2-yl]pyridine-3-carboxylic acid is O=C(O)c1ccc(C2(C(=O)C3CC=CCC3)C=CC=N2)nc1.
What is the InChIKey of 6-[2-(cyclohex-3-ene-1-carbonyl)pyrrol-2-yl]pyridine-3-carboxylic acid?
The InChIKey is DGBMDYBUTSXQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c20-15(12-5-2-1-3-6-12)17(9-4-10-19-17)14-8-7-13(11-18-14)16(21)22/h1-2,4,7-12H,3,5-6H2,(H,21,22).
What are the key properties of 6-[2-(cyclohex-3-ene-1-carbonyl)pyrrol-2-yl]pyridine-3-carboxylic acid?
6-[2-(cyclohex-3-ene-1-carbonyl)pyrrol-2-yl]pyridine-3-carboxylic acid has a molecular weight of 296.33 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(cyclohex-3-ene-1-carbonyl)pyrrol-2-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 57014850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).