2-(pyren-1-ylcarbamoyl)pyridine-3-carboxylic acid

C23H14N2O3 — CID 134087610

IUPAC2-(pyren-1-ylcarbamoyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1C(=O)Nc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C23H14N2O3/c26-22(21-17(23(27)28)5-2-12-24-21)25-18-11-9-15-7-6-13-3-1-4-14-8-10-16(18)20(15)19(13)14/h1-12H,(H,25,26)(H,27,28)
InChIKeyWJVBQIUFWGFSLD-UHFFFAOYSA-N
MW366.38 g/mol
LogP4.93
Rot. Bonds3

About 2-(pyren-1-ylcarbamoyl)pyridine-3-carboxylic acid

2-(pyren-1-ylcarbamoyl)pyridine-3-carboxylic acid (PubChem CID 134087610) has the molecular formula C23H14N2O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is 2-(pyren-1-ylcarbamoyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(pyren-1-ylcarbamoyl)pyridine-3-carboxylic acid
PubChem CID134087610
Molecular FormulaC23H14N2O3
Molecular Weight366.38 g/mol
Exact Mass366.10
IUPAC Name2-(pyren-1-ylcarbamoyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1C(=O)Nc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C23H14N2O3/c26-22(21-17(23(27)28)5-2-12-24-21)25-18-11-9-15-7-6-13-3-1-4-14-8-10-16(18)20(15)19(13)14/h1-12H,(H,25,26)(H,27,28)
InChIKeyWJVBQIUFWGFSLD-UHFFFAOYSA-N
XLogP4.93
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[(2,3-difluorophenyl)carbamoyl]pyridine-3-carboxylic acid
CID 63615588
3-(naphthalen-1-ylcarbamoyl)pyridine-2-carboxylic acid
CID 71396226
2-[(2-methylphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 53270686
2-[(4-chloro-3-pyridinyl)carbamoyl]pyridine-3-carboxylic acid
CID 83165732
3-fluoro-N-naphthalen-1-ylpyridine-2-carboxamide
CID 110474866
2-[(4-fluoro-2-iodophenyl)carbamoyl]pyridine-3-carboxylic acid
CID 79768537
2-[(2,6-dibromophenyl)carbamoyl]pyridine-3-carboxylic acid
CID 107596791
2-[(6-methyl-2-pyridinyl)carbamoyl]pyridine-3-carboxylic acid
CID 19154811
2-(2,1,3-benzoselenadiazol-4-ylcarbamoyl)pyridine-3-carboxylic acid
CID 63615900
2-[(4-carboxyphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 21231390
2-[[2-(1-hydroxyethyl)phenyl]carbamoyl]pyridine-3-carboxylic acid
CID 63615274
2-[[2-(methylaminomethyl)phenyl]carbamoyl]pyridine-3-carboxylic acid
CID 63615270

Frequently Asked Questions

What is the IUPAC name of 2-(pyren-1-ylcarbamoyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(pyren-1-ylcarbamoyl)pyridine-3-carboxylic acid (CID 134087610) is 2-(pyren-1-ylcarbamoyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(pyren-1-ylcarbamoyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(pyren-1-ylcarbamoyl)pyridine-3-carboxylic acid is O=C(O)c1cccnc1C(=O)Nc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 2-(pyren-1-ylcarbamoyl)pyridine-3-carboxylic acid?
The InChIKey is WJVBQIUFWGFSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N2O3/c26-22(21-17(23(27)28)5-2-12-24-21)25-18-11-9-15-7-6-13-3-1-4-14-8-10-16(18)20(15)19(13)14/h1-12H,(H,25,26)(H,27,28).
What are the key properties of 2-(pyren-1-ylcarbamoyl)pyridine-3-carboxylic acid?
2-(pyren-1-ylcarbamoyl)pyridine-3-carboxylic acid has a molecular weight of 366.38 g/mol, XLogP of 4.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyren-1-ylcarbamoyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 134087610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).