6-[[1-(cyanomethyl)cyclopropyl]methylamino]pyridine-2-carboxylic acid

C12H13N3O2 — CID 122057114

IUPAC6-[[1-(cyanomethyl)cyclopropyl]methylamino]pyridine-2-carboxylic acid
SMILESN#CCC1(CNc2cccc(C(=O)O)n2)CC1
InChIInChI=1S/C12H13N3O2/c13-7-6-12(4-5-12)8-14-10-3-1-2-9(15-10)11(16)17/h1-3H,4-6,8H2,(H,14,15)(H,16,17)
InChIKeyAIJKQFGJFMAKMS-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.89
Rot. Bonds5

About 6-[[1-(cyanomethyl)cyclopropyl]methylamino]pyridine-2-carboxylic acid

6-[[1-(cyanomethyl)cyclopropyl]methylamino]pyridine-2-carboxylic acid (PubChem CID 122057114) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 6-[[1-(cyanomethyl)cyclopropyl]methylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[1-(cyanomethyl)cyclopropyl]methylamino]pyridine-2-carboxylic acid
PubChem CID122057114
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name6-[[1-(cyanomethyl)cyclopropyl]methylamino]pyridine-2-carboxylic acid
SMILESN#CCC1(CNc2cccc(C(=O)O)n2)CC1
InChIInChI=1S/C12H13N3O2/c13-7-6-12(4-5-12)8-14-10-3-1-2-9(15-10)11(16)17/h1-3H,4-6,8H2,(H,14,15)(H,16,17)
InChIKeyAIJKQFGJFMAKMS-UHFFFAOYSA-N
XLogP1.89
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-(cyanomethyl)cyclopropyl]methylamino]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[1-(cyanomethyl)cyclopropyl]methylamino]pyridine-2-carboxylic acid (CID 122057114) is 6-[[1-(cyanomethyl)cyclopropyl]methylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[1-(cyanomethyl)cyclopropyl]methylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[1-(cyanomethyl)cyclopropyl]methylamino]pyridine-2-carboxylic acid is N#CCC1(CNc2cccc(C(=O)O)n2)CC1.
What is the InChIKey of 6-[[1-(cyanomethyl)cyclopropyl]methylamino]pyridine-2-carboxylic acid?
The InChIKey is AIJKQFGJFMAKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c13-7-6-12(4-5-12)8-14-10-3-1-2-9(15-10)11(16)17/h1-3H,4-6,8H2,(H,14,15)(H,16,17).
What are the key properties of 6-[[1-(cyanomethyl)cyclopropyl]methylamino]pyridine-2-carboxylic acid?
6-[[1-(cyanomethyl)cyclopropyl]methylamino]pyridine-2-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(cyanomethyl)cyclopropyl]methylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 122057114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).