2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]pyridine-4-carboxylic acid

C12H12N2O2S — CID 65480703

IUPAC2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]pyridine-4-carboxylic acid
SMILESN#CCC1(CSc2cc(C(=O)O)ccn2)CC1
InChIInChI=1S/C12H12N2O2S/c13-5-4-12(2-3-12)8-17-10-7-9(11(15)16)1-6-14-10/h1,6-7H,2-4,8H2,(H,15,16)
InChIKeyURXIRJFRYZNWDG-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.57
Rot. Bonds5

About 2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]pyridine-4-carboxylic acid

2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]pyridine-4-carboxylic acid (PubChem CID 65480703) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]pyridine-4-carboxylic acid
PubChem CID65480703
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]pyridine-4-carboxylic acid
SMILESN#CCC1(CSc2cc(C(=O)O)ccn2)CC1
InChIInChI=1S/C12H12N2O2S/c13-5-4-12(2-3-12)8-17-10-7-9(11(15)16)1-6-14-10/h1,6-7H,2-4,8H2,(H,15,16)
InChIKeyURXIRJFRYZNWDG-UHFFFAOYSA-N
XLogP2.57
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]pyridine-4-carboxylic acid (CID 65480703) is 2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]pyridine-4-carboxylic acid is N#CCC1(CSc2cc(C(=O)O)ccn2)CC1.
What is the InChIKey of 2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]pyridine-4-carboxylic acid?
The InChIKey is URXIRJFRYZNWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c13-5-4-12(2-3-12)8-17-10-7-9(11(15)16)1-6-14-10/h1,6-7H,2-4,8H2,(H,15,16).
What are the key properties of 2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]pyridine-4-carboxylic acid?
2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]pyridine-4-carboxylic acid has a molecular weight of 248.31 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 65480703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).