6-[[2-cyanoethyl(cyclopropyl)amino]methyl]pyridine-2-carboxylic acid

C13H15N3O2 — CID 106904087

IUPAC6-[[2-cyanoethyl(cyclopropyl)amino]methyl]pyridine-2-carboxylic acid
SMILESN#CCCN(Cc1cccc(C(=O)O)n1)C1CC1
InChIInChI=1S/C13H15N3O2/c14-7-2-8-16(11-5-6-11)9-10-3-1-4-12(15-10)13(17)18/h1,3-4,11H,2,5-6,8-9H2,(H,17,18)
InChIKeyATKVYWJDRRDEPU-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.66
Rot. Bonds6

About 6-[[2-cyanoethyl(cyclopropyl)amino]methyl]pyridine-2-carboxylic acid

6-[[2-cyanoethyl(cyclopropyl)amino]methyl]pyridine-2-carboxylic acid (PubChem CID 106904087) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 6-[[2-cyanoethyl(cyclopropyl)amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[2-cyanoethyl(cyclopropyl)amino]methyl]pyridine-2-carboxylic acid
PubChem CID106904087
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name6-[[2-cyanoethyl(cyclopropyl)amino]methyl]pyridine-2-carboxylic acid
SMILESN#CCCN(Cc1cccc(C(=O)O)n1)C1CC1
InChIInChI=1S/C13H15N3O2/c14-7-2-8-16(11-5-6-11)9-10-3-1-4-12(15-10)13(17)18/h1,3-4,11H,2,5-6,8-9H2,(H,17,18)
InChIKeyATKVYWJDRRDEPU-UHFFFAOYSA-N
XLogP1.66
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-cyanoethyl(cyclopropyl)amino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[2-cyanoethyl(cyclopropyl)amino]methyl]pyridine-2-carboxylic acid (CID 106904087) is 6-[[2-cyanoethyl(cyclopropyl)amino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[2-cyanoethyl(cyclopropyl)amino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[2-cyanoethyl(cyclopropyl)amino]methyl]pyridine-2-carboxylic acid is N#CCCN(Cc1cccc(C(=O)O)n1)C1CC1.
What is the InChIKey of 6-[[2-cyanoethyl(cyclopropyl)amino]methyl]pyridine-2-carboxylic acid?
The InChIKey is ATKVYWJDRRDEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c14-7-2-8-16(11-5-6-11)9-10-3-1-4-12(15-10)13(17)18/h1,3-4,11H,2,5-6,8-9H2,(H,17,18).
What are the key properties of 6-[[2-cyanoethyl(cyclopropyl)amino]methyl]pyridine-2-carboxylic acid?
6-[[2-cyanoethyl(cyclopropyl)amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-cyanoethyl(cyclopropyl)amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 106904087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).