6-(4-amino-4-oxobut-1-ynyl)pyridine-3-carboxylic acid

C10H8N2O3 — CID 170473118

IUPAC6-(4-amino-4-oxobut-1-ynyl)pyridine-3-carboxylic acid
SMILESNC(=O)CC#Cc1ccc(C(=O)O)cn1
InChIInChI=1S/C10H8N2O3/c11-9(13)3-1-2-8-5-4-7(6-12-8)10(14)15/h4-6H,3H2,(H2,11,13)(H,14,15)
InChIKeyLSTVWIDZWJBGBL-UHFFFAOYSA-N
MW204.18 g/mol
LogP0.01
Rot. Bonds2

About 6-(4-amino-4-oxobut-1-ynyl)pyridine-3-carboxylic acid

6-(4-amino-4-oxobut-1-ynyl)pyridine-3-carboxylic acid (PubChem CID 170473118) has the molecular formula C10H8N2O3 and a molecular weight of 204.18 g/mol. Its IUPAC name is 6-(4-amino-4-oxobut-1-ynyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(4-amino-4-oxobut-1-ynyl)pyridine-3-carboxylic acid
PubChem CID170473118
Molecular FormulaC10H8N2O3
Molecular Weight204.18 g/mol
Exact Mass204.05
IUPAC Name6-(4-amino-4-oxobut-1-ynyl)pyridine-3-carboxylic acid
SMILESNC(=O)CC#Cc1ccc(C(=O)O)cn1
InChIInChI=1S/C10H8N2O3/c11-9(13)3-1-2-8-5-4-7(6-12-8)10(14)15/h4-6H,3H2,(H2,11,13)(H,14,15)
InChIKeyLSTVWIDZWJBGBL-UHFFFAOYSA-N
XLogP0.01
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(6-hydroxyhex-1-ynyl)pyridine-3-carboxylic acid
CID 160528594
4-quinoxalin-2-ylbut-3-ynamide
CID 170473225
6-[2-(1-hydroxycyclohexyl)ethynyl]pyridine-3-carboxylic acid
CID 169245761
4-(4-methyl-2-pyridinyl)but-3-ynamide
CID 170472513
5-(4-amino-4-oxobut-1-ynyl)-2-fluoropyridine-3-carboxylic acid
CID 170473449
6-(aminomethyl)pyridine-3-carboxylic acid;dihydrochloride
CID 71741681
6-hydrazinylpyridine-3-carboxylic acid
CID 3782617
4-[2-(trifluoromethyl)pyrimidin-5-yl]but-3-ynamide
CID 170473388
4-(2-fluoropyrimidin-5-yl)but-3-ynamide
CID 170472464
6-[2-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)ethynyl]pyridine-3-carboxylic acid
CID 164763898
4-(3,5-dimethyl-2-pyridinyl)but-3-ynamide
CID 170472760
4-[2-(5-fluoro-2-pyridinyl)ethynyl]benzoic acid
CID 162688776

Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-4-oxobut-1-ynyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-(4-amino-4-oxobut-1-ynyl)pyridine-3-carboxylic acid (CID 170473118) is 6-(4-amino-4-oxobut-1-ynyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(4-amino-4-oxobut-1-ynyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-(4-amino-4-oxobut-1-ynyl)pyridine-3-carboxylic acid is NC(=O)CC#Cc1ccc(C(=O)O)cn1.
What is the InChIKey of 6-(4-amino-4-oxobut-1-ynyl)pyridine-3-carboxylic acid?
The InChIKey is LSTVWIDZWJBGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3/c11-9(13)3-1-2-8-5-4-7(6-12-8)10(14)15/h4-6H,3H2,(H2,11,13)(H,14,15).
What are the key properties of 6-(4-amino-4-oxobut-1-ynyl)pyridine-3-carboxylic acid?
6-(4-amino-4-oxobut-1-ynyl)pyridine-3-carboxylic acid has a molecular weight of 204.18 g/mol, XLogP of 0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-4-oxobut-1-ynyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 170473118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).