3-(4-methoxy-4-oxobut-1-enyl)pyridine-2-carboxylic acid

C11H11NO4 — CID 170500957

IUPAC3-(4-methoxy-4-oxobut-1-enyl)pyridine-2-carboxylic acid
SMILESCOC(=O)CC=Cc1cccnc1C(=O)O
InChIInChI=1S/C11H11NO4/c1-16-9(13)6-2-4-8-5-3-7-12-10(8)11(14)15/h2-5,7H,6H2,1H3,(H,14,15)
InChIKeyRNBFCLJZGTZDIC-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.36
Rot. Bonds4

About 3-(4-methoxy-4-oxobut-1-enyl)pyridine-2-carboxylic acid

3-(4-methoxy-4-oxobut-1-enyl)pyridine-2-carboxylic acid (PubChem CID 170500957) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 3-(4-methoxy-4-oxobut-1-enyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-methoxy-4-oxobut-1-enyl)pyridine-2-carboxylic acid
PubChem CID170500957
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name3-(4-methoxy-4-oxobut-1-enyl)pyridine-2-carboxylic acid
SMILESCOC(=O)CC=Cc1cccnc1C(=O)O
InChIInChI=1S/C11H11NO4/c1-16-9(13)6-2-4-8-5-3-7-12-10(8)11(14)15/h2-5,7H,6H2,1H3,(H,14,15)
InChIKeyRNBFCLJZGTZDIC-UHFFFAOYSA-N
XLogP1.36
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(3-methyl-2-pyridinyl)but-3-enoate
CID 170500371
methyl 4-(3-amino-2-pyridinyl)but-3-enoate
CID 170500334
methyl 4-(3-chloro-2-pyridinyl)but-3-enoate
CID 170500349
3-(3-azidoprop-1-enyl)pyridine-2-carboxylic acid
CID 169461810
2-methoxy-3-(4-methoxy-4-oxobut-1-enyl)benzoic acid
CID 170501461
4-(2-methoxy-3-pyridinyl)but-3-enoic acid
CID 170483350
3-[(E)-2-phenylethenyl]pyridine-2-carboxylic acid
CID 23061534
methyl 4-isoquinolin-5-ylbut-3-enoate
CID 170501081
methyl 4-(3-nitro-2-pyridinyl)but-3-enoate
CID 170500856
methyl (E)-4-pyridin-3-ylbut-3-enoate
CID 11513847
methyl 4-(2-carbamoylphenyl)but-3-enoate
CID 170501975
methyl 4-(2-amino-3-methylphenyl)but-3-enoate
CID 170500603

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-4-oxobut-1-enyl)pyridine-2-carboxylic acid?
The IUPAC name of 3-(4-methoxy-4-oxobut-1-enyl)pyridine-2-carboxylic acid (CID 170500957) is 3-(4-methoxy-4-oxobut-1-enyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(4-methoxy-4-oxobut-1-enyl)pyridine-2-carboxylic acid?
The canonical SMILES for 3-(4-methoxy-4-oxobut-1-enyl)pyridine-2-carboxylic acid is COC(=O)CC=Cc1cccnc1C(=O)O.
What is the InChIKey of 3-(4-methoxy-4-oxobut-1-enyl)pyridine-2-carboxylic acid?
The InChIKey is RNBFCLJZGTZDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-16-9(13)6-2-4-8-5-3-7-12-10(8)11(14)15/h2-5,7H,6H2,1H3,(H,14,15).
What are the key properties of 3-(4-methoxy-4-oxobut-1-enyl)pyridine-2-carboxylic acid?
3-(4-methoxy-4-oxobut-1-enyl)pyridine-2-carboxylic acid has a molecular weight of 221.21 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-4-oxobut-1-enyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 170500957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).