5-[(1,4-dioxane-2-carbonylamino)methyl]pyridine-2-carboxylic acid

C12H14N2O5 — CID 81098748

IUPAC5-[(1,4-dioxane-2-carbonylamino)methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(CNC(=O)C2COCCO2)cn1
InChIInChI=1S/C12H14N2O5/c15-11(10-7-18-3-4-19-10)14-6-8-1-2-9(12(16)17)13-5-8/h1-2,5,10H,3-4,6-7H2,(H,14,15)(H,16,17)
InChIKeyQQOIKYYEPJPQTM-UHFFFAOYSA-N
MW266.25 g/mol
LogP-0.19
Rot. Bonds4

About 5-[(1,4-dioxane-2-carbonylamino)methyl]pyridine-2-carboxylic acid

5-[(1,4-dioxane-2-carbonylamino)methyl]pyridine-2-carboxylic acid (PubChem CID 81098748) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 5-[(1,4-dioxane-2-carbonylamino)methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(1,4-dioxane-2-carbonylamino)methyl]pyridine-2-carboxylic acid
PubChem CID81098748
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name5-[(1,4-dioxane-2-carbonylamino)methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(CNC(=O)C2COCCO2)cn1
InChIInChI=1S/C12H14N2O5/c15-11(10-7-18-3-4-19-10)14-6-8-1-2-9(12(16)17)13-5-8/h1-2,5,10H,3-4,6-7H2,(H,14,15)(H,16,17)
InChIKeyQQOIKYYEPJPQTM-UHFFFAOYSA-N
XLogP-0.19
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(pyridin-3-ylmethyl)-1,4-dioxane-2-carboxamide
CID 39890239
(2R)-N-(pyridin-4-ylmethyl)-1,4-dioxane-2-carboxamide
CID 94180635
2-[[[(2R)-1,4-dioxane-2-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 129372490
5-[[(2-methyloxolane-3-carbonyl)amino]methyl]pyridine-2-carboxylic acid
CID 81099650
5-[(cyclopent-3-ene-1-carbonylamino)methyl]pyridine-2-carboxylic acid
CID 81099202
(2S)-N-(1-benzothiophen-5-ylmethyl)-1,4-dioxane-2-carboxamide
CID 125143390
N-[[3-(aminomethyl)phenyl]methyl]-1,4-dioxane-2-carboxamide
CID 62797794
5-[[(3-aminocyclopentanecarbonyl)amino]methyl]pyridine-2-carboxylic acid
CID 81099375
5-[[(5-methylpyrazine-2-carbonyl)amino]methyl]pyridine-2-carboxylic acid
CID 81100153
5-[(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)methyl]pyridine-2-carboxylic acid
CID 81099828
5-[[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]methyl]pyridine-2-carboxylic acid
CID 81100617
(2S)-N-[(5-methylthiophen-2-yl)methyl]-1,4-dioxane-2-carboxamide
CID 94200175

Frequently Asked Questions

What is the IUPAC name of 5-[(1,4-dioxane-2-carbonylamino)methyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[(1,4-dioxane-2-carbonylamino)methyl]pyridine-2-carboxylic acid (CID 81098748) is 5-[(1,4-dioxane-2-carbonylamino)methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[(1,4-dioxane-2-carbonylamino)methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[(1,4-dioxane-2-carbonylamino)methyl]pyridine-2-carboxylic acid is O=C(O)c1ccc(CNC(=O)C2COCCO2)cn1.
What is the InChIKey of 5-[(1,4-dioxane-2-carbonylamino)methyl]pyridine-2-carboxylic acid?
The InChIKey is QQOIKYYEPJPQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c15-11(10-7-18-3-4-19-10)14-6-8-1-2-9(12(16)17)13-5-8/h1-2,5,10H,3-4,6-7H2,(H,14,15)(H,16,17).
What are the key properties of 5-[(1,4-dioxane-2-carbonylamino)methyl]pyridine-2-carboxylic acid?
5-[(1,4-dioxane-2-carbonylamino)methyl]pyridine-2-carboxylic acid has a molecular weight of 266.25 g/mol, XLogP of -0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,4-dioxane-2-carbonylamino)methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 81098748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).