6-[bis(prop-2-enyl)amino]-5-methylpyridine-3-carboxylic acid

C13H16N2O2 — CID 80632146

IUPAC6-[bis(prop-2-enyl)amino]-5-methylpyridine-3-carboxylic acid
SMILESC=CCN(CC=C)c1ncc(C(=O)O)cc1C
InChIInChI=1S/C13H16N2O2/c1-4-6-15(7-5-2)12-10(3)8-11(9-14-12)13(16)17/h4-5,8-9H,1-2,6-7H2,3H3,(H,16,17)
InChIKeyJDXTWLJGCUMFDA-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.27
Rot. Bonds6

About 6-[bis(prop-2-enyl)amino]-5-methylpyridine-3-carboxylic acid

6-[bis(prop-2-enyl)amino]-5-methylpyridine-3-carboxylic acid (PubChem CID 80632146) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 6-[bis(prop-2-enyl)amino]-5-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[bis(prop-2-enyl)amino]-5-methylpyridine-3-carboxylic acid
PubChem CID80632146
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name6-[bis(prop-2-enyl)amino]-5-methylpyridine-3-carboxylic acid
SMILESC=CCN(CC=C)c1ncc(C(=O)O)cc1C
InChIInChI=1S/C13H16N2O2/c1-4-6-15(7-5-2)12-10(3)8-11(9-14-12)13(16)17/h4-5,8-9H,1-2,6-7H2,3H3,(H,16,17)
InChIKeyJDXTWLJGCUMFDA-UHFFFAOYSA-N
XLogP2.27
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[bis(prop-2-enyl)amino]-5-methylpyridine-3-carboxylic acid?
The IUPAC name of 6-[bis(prop-2-enyl)amino]-5-methylpyridine-3-carboxylic acid (CID 80632146) is 6-[bis(prop-2-enyl)amino]-5-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[bis(prop-2-enyl)amino]-5-methylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[bis(prop-2-enyl)amino]-5-methylpyridine-3-carboxylic acid is C=CCN(CC=C)c1ncc(C(=O)O)cc1C.
What is the InChIKey of 6-[bis(prop-2-enyl)amino]-5-methylpyridine-3-carboxylic acid?
The InChIKey is JDXTWLJGCUMFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-4-6-15(7-5-2)12-10(3)8-11(9-14-12)13(16)17/h4-5,8-9H,1-2,6-7H2,3H3,(H,16,17).
What are the key properties of 6-[bis(prop-2-enyl)amino]-5-methylpyridine-3-carboxylic acid?
6-[bis(prop-2-enyl)amino]-5-methylpyridine-3-carboxylic acid has a molecular weight of 232.28 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(prop-2-enyl)amino]-5-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 80632146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).