6-[(but-2-ynylamino)methyl]pyridine-2-carboxylic acid

C11H12N2O2 — CID 106904962

IUPAC6-[(but-2-ynylamino)methyl]pyridine-2-carboxylic acid
SMILESCC#CCNCc1cccc(C(=O)O)n1
InChIInChI=1S/C11H12N2O2/c1-2-3-7-12-8-9-5-4-6-10(13-9)11(14)15/h4-6,12H,7-8H2,1H3,(H,14,15)
InChIKeyAOAIEXLUAMQTKK-UHFFFAOYSA-N
MW204.23 g/mol
LogP0.89
Rot. Bonds4

About 6-[(but-2-ynylamino)methyl]pyridine-2-carboxylic acid

6-[(but-2-ynylamino)methyl]pyridine-2-carboxylic acid (PubChem CID 106904962) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 6-[(but-2-ynylamino)methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(but-2-ynylamino)methyl]pyridine-2-carboxylic acid
PubChem CID106904962
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name6-[(but-2-ynylamino)methyl]pyridine-2-carboxylic acid
SMILESCC#CCNCc1cccc(C(=O)O)n1
InChIInChI=1S/C11H12N2O2/c1-2-3-7-12-8-9-5-4-6-10(13-9)11(14)15/h4-6,12H,7-8H2,1H3,(H,14,15)
InChIKeyAOAIEXLUAMQTKK-UHFFFAOYSA-N
XLogP0.89
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;6-(methylaminomethyl)pyridine-2-carboxylic acid
CID 166148097
6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyridine-2-carboxylic acid
CID 106904961
6-[[(5-methylfuran-2-yl)methylamino]methyl]pyridine-2-carboxylic acid
CID 106904658
6-[(2-ethylbutylamino)methyl]pyridine-2-carboxylic acid
CID 106904993
6-[(3-methylbut-2-enylamino)methyl]pyridine-2-carboxylic acid
CID 106190462
6-[(3-hydroxybutylamino)methyl]pyridine-2-carboxylic acid
CID 106904745
6-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]pyridine-2-carboxylic acid
CID 106904472
6-[(methylcarbamoylamino)methyl]pyridine-2-carboxylic acid
CID 84676608
6-[[(2-methylcyclopropyl)methylamino]methyl]pyridine-2-carboxylic acid
CID 106904960
6-[(methoxycarbonylamino)methyl]pyridine-2-carboxylic acid
CID 84677462
6-[[2-(carbamoylamino)ethylamino]methyl]pyridine-2-carboxylic acid
CID 106904907
6-[[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]methyl]pyridine-2-carboxylic acid
CID 106278506

Frequently Asked Questions

What is the IUPAC name of 6-[(but-2-ynylamino)methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[(but-2-ynylamino)methyl]pyridine-2-carboxylic acid (CID 106904962) is 6-[(but-2-ynylamino)methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(but-2-ynylamino)methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[(but-2-ynylamino)methyl]pyridine-2-carboxylic acid is CC#CCNCc1cccc(C(=O)O)n1.
What is the InChIKey of 6-[(but-2-ynylamino)methyl]pyridine-2-carboxylic acid?
The InChIKey is AOAIEXLUAMQTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-2-3-7-12-8-9-5-4-6-10(13-9)11(14)15/h4-6,12H,7-8H2,1H3,(H,14,15).
What are the key properties of 6-[(but-2-ynylamino)methyl]pyridine-2-carboxylic acid?
6-[(but-2-ynylamino)methyl]pyridine-2-carboxylic acid has a molecular weight of 204.23 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(but-2-ynylamino)methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 106904962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).