5-chloro-2-[(3-methoxyoxolan-3-yl)methylamino]pyridine-4-carboxylic acid

C12H15ClN2O4 — CID 114919956

IUPAC5-chloro-2-[(3-methoxyoxolan-3-yl)methylamino]pyridine-4-carboxylic acid
SMILESCOC1(CNc2cc(C(=O)O)c(Cl)cn2)CCOC1
InChIInChI=1S/C12H15ClN2O4/c1-18-12(2-3-19-7-12)6-15-10-4-8(11(16)17)9(13)5-14-10/h4-5H,2-3,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyKADATVWCGRWOKT-UHFFFAOYSA-N
MW286.71 g/mol
LogP1.65
Rot. Bonds5

About 5-chloro-2-[(3-methoxyoxolan-3-yl)methylamino]pyridine-4-carboxylic acid

5-chloro-2-[(3-methoxyoxolan-3-yl)methylamino]pyridine-4-carboxylic acid (PubChem CID 114919956) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.71 g/mol. Its IUPAC name is 5-chloro-2-[(3-methoxyoxolan-3-yl)methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-[(3-methoxyoxolan-3-yl)methylamino]pyridine-4-carboxylic acid
PubChem CID114919956
Molecular FormulaC12H15ClN2O4
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name5-chloro-2-[(3-methoxyoxolan-3-yl)methylamino]pyridine-4-carboxylic acid
SMILESCOC1(CNc2cc(C(=O)O)c(Cl)cn2)CCOC1
InChIInChI=1S/C12H15ClN2O4/c1-18-12(2-3-19-7-12)6-15-10-4-8(11(16)17)9(13)5-14-10/h4-5H,2-3,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyKADATVWCGRWOKT-UHFFFAOYSA-N
XLogP1.65
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(3-methoxyoxolan-3-yl)methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 5-chloro-2-[(3-methoxyoxolan-3-yl)methylamino]pyridine-4-carboxylic acid (CID 114919956) is 5-chloro-2-[(3-methoxyoxolan-3-yl)methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 5-chloro-2-[(3-methoxyoxolan-3-yl)methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 5-chloro-2-[(3-methoxyoxolan-3-yl)methylamino]pyridine-4-carboxylic acid is COC1(CNc2cc(C(=O)O)c(Cl)cn2)CCOC1.
What is the InChIKey of 5-chloro-2-[(3-methoxyoxolan-3-yl)methylamino]pyridine-4-carboxylic acid?
The InChIKey is KADATVWCGRWOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-18-12(2-3-19-7-12)6-15-10-4-8(11(16)17)9(13)5-14-10/h4-5H,2-3,6-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 5-chloro-2-[(3-methoxyoxolan-3-yl)methylamino]pyridine-4-carboxylic acid?
5-chloro-2-[(3-methoxyoxolan-3-yl)methylamino]pyridine-4-carboxylic acid has a molecular weight of 286.71 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3-methoxyoxolan-3-yl)methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 114919956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).