5-(4-methoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid

C11H9NO4 — CID 170469537

IUPAC5-(4-methoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid
SMILESCOC(=O)CC#Cc1cncc(C(=O)O)c1
InChIInChI=1S/C11H9NO4/c1-16-10(13)4-2-3-8-5-9(11(14)15)7-12-6-8/h5-7H,4H2,1H3,(H,14,15)
InChIKeyVZCYRXQRKDQZMV-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.69
Rot. Bonds2

About 5-(4-methoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid

5-(4-methoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid (PubChem CID 170469537) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is 5-(4-methoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-methoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid
PubChem CID170469537
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Name5-(4-methoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid
SMILESCOC(=O)CC#Cc1cncc(C(=O)O)c1
InChIInChI=1S/C11H9NO4/c1-16-10(13)4-2-3-8-5-9(11(14)15)7-12-6-8/h5-7H,4H2,1H3,(H,14,15)
InChIKeyVZCYRXQRKDQZMV-UHFFFAOYSA-N
XLogP0.69
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[5-(3-aminoprop-1-ynyl)pyridine-3-carbonyl]amino]acetate
CID 54974362
methyl 5-(3-aminoprop-1-ynyl)pyridine-3-carboxylate;hydrochloride
CID 163333350
methyl 4-(2,6-dichloro-4-pyridinyl)but-3-ynoate
CID 170470553
methyl 4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]but-3-ynoate
CID 170470375
methyl 4-(5-amino-6-methoxy-3-pyridinyl)but-3-ynoate
CID 170469449
methyl 5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylate
CID 170464733
methyl 4-quinolin-3-ylbut-3-ynoate
CID 170469663
5-cyanopyridine-3-carboxylic acid
CID 22174782
3-chloro-4-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
CID 170469714
methyl 4-(4-hydroxyphenyl)but-3-ynoate
CID 170468889
methyl 4-(6-cyano-5-nitro-3-pyridinyl)but-3-ynoate
CID 170470172
methyl 4-(3-carbamoyl-5-nitrophenyl)but-3-ynoate
CID 170470353

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid?
The IUPAC name of 5-(4-methoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid (CID 170469537) is 5-(4-methoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-(4-methoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-(4-methoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid is COC(=O)CC#Cc1cncc(C(=O)O)c1.
What is the InChIKey of 5-(4-methoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid?
The InChIKey is VZCYRXQRKDQZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c1-16-10(13)4-2-3-8-5-9(11(14)15)7-12-6-8/h5-7H,4H2,1H3,(H,14,15).
What are the key properties of 5-(4-methoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid?
5-(4-methoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid has a molecular weight of 219.20 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 170469537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).