2-[3-cyano-4-(cyclohexen-1-yl)pyrrol-1-yl]pyridine-4-carboxylic acid

C17H15N3O2 — CID 59477557

IUPAC2-[3-cyano-4-(cyclohexen-1-yl)pyrrol-1-yl]pyridine-4-carboxylic acid
SMILESN#Cc1cn(-c2cc(C(=O)O)ccn2)cc1C1=CCCCC1
InChIInChI=1S/C17H15N3O2/c18-9-14-10-20(11-15(14)12-4-2-1-3-5-12)16-8-13(17(21)22)6-7-19-16/h4,6-8,10-11H,1-3,5H2,(H,21,22)
InChIKeyGJYJEPUNDYBSKZ-UHFFFAOYSA-N
MW293.33 g/mol
LogP3.40
Rot. Bonds3

About 2-[3-cyano-4-(cyclohexen-1-yl)pyrrol-1-yl]pyridine-4-carboxylic acid

2-[3-cyano-4-(cyclohexen-1-yl)pyrrol-1-yl]pyridine-4-carboxylic acid (PubChem CID 59477557) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 2-[3-cyano-4-(cyclohexen-1-yl)pyrrol-1-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-cyano-4-(cyclohexen-1-yl)pyrrol-1-yl]pyridine-4-carboxylic acid
PubChem CID59477557
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name2-[3-cyano-4-(cyclohexen-1-yl)pyrrol-1-yl]pyridine-4-carboxylic acid
SMILESN#Cc1cn(-c2cc(C(=O)O)ccn2)cc1C1=CCCCC1
InChIInChI=1S/C17H15N3O2/c18-9-14-10-20(11-15(14)12-4-2-1-3-5-12)16-8-13(17(21)22)6-7-19-16/h4,6-8,10-11H,1-3,5H2,(H,21,22)
InChIKeyGJYJEPUNDYBSKZ-UHFFFAOYSA-N
XLogP3.40
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-(cyclohexen-1-yl)pyrrol-1-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[3-cyano-4-(cyclohexen-1-yl)pyrrol-1-yl]pyridine-4-carboxylic acid (CID 59477557) is 2-[3-cyano-4-(cyclohexen-1-yl)pyrrol-1-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[3-cyano-4-(cyclohexen-1-yl)pyrrol-1-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[3-cyano-4-(cyclohexen-1-yl)pyrrol-1-yl]pyridine-4-carboxylic acid is N#Cc1cn(-c2cc(C(=O)O)ccn2)cc1C1=CCCCC1.
What is the InChIKey of 2-[3-cyano-4-(cyclohexen-1-yl)pyrrol-1-yl]pyridine-4-carboxylic acid?
The InChIKey is GJYJEPUNDYBSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c18-9-14-10-20(11-15(14)12-4-2-1-3-5-12)16-8-13(17(21)22)6-7-19-16/h4,6-8,10-11H,1-3,5H2,(H,21,22).
What are the key properties of 2-[3-cyano-4-(cyclohexen-1-yl)pyrrol-1-yl]pyridine-4-carboxylic acid?
2-[3-cyano-4-(cyclohexen-1-yl)pyrrol-1-yl]pyridine-4-carboxylic acid has a molecular weight of 293.33 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-(cyclohexen-1-yl)pyrrol-1-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 59477557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).