4-pyridin-3-ylbut-3-enoic acid

C9H9NO2 — CID 439

IUPAC4-pyridin-3-ylbut-3-enoic acid
SMILESO=C(O)CC=Cc1cccnc1
InChIInChI=1S/C9H9NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h1-4,6-7H,5H2,(H,11,12)
InChIKeyMHVJWSPYMHAALE-UHFFFAOYSA-N
MW163.18 g/mol
LogP1.57
Rot. Bonds3

About 4-pyridin-3-ylbut-3-enoic acid

4-pyridin-3-ylbut-3-enoic acid (PubChem CID 439) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 4-pyridin-3-ylbut-3-enoic acid.

Molecular Properties

Compound Name4-pyridin-3-ylbut-3-enoic acid
PubChem CID439
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name4-pyridin-3-ylbut-3-enoic acid
SMILESO=C(O)CC=Cc1cccnc1
InChIInChI=1S/C9H9NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h1-4,6-7H,5H2,(H,11,12)
InChIKeyMHVJWSPYMHAALE-UHFFFAOYSA-N
XLogP1.57
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-4-pyridin-3-ylbut-3-enamide
CID 141387555
methyl (E)-4-pyridin-3-ylbut-3-enoate
CID 11513847
(E)-7-pyridin-3-ylhept-6-enoic acid
CID 13417279
2-(pyridin-3-ylmethylideneamino)acetic acid
CID 45082526
3-[(E)-2-pyridin-3-ylethenyl]pyridine;zinc
CID 175746701
4-pyridin-3-ylbut-3-enenitrile
CID 170799077
4-(5-bromo-3-pyridinyl)but-3-enoic acid
CID 170484556
4-(5-chloro-3-pyridinyl)but-3-enoic acid
CID 170483048
(E)-1-phenyl-3-pyridin-3-ylprop-2-en-1-one
CID 5354062
sodium (E)-3-pyridin-3-ylprop-2-enoate
CID 23685130
4-(6-ethyl-3-pyridinyl)but-3-enoic acid
CID 90846718
4-(3-amino-4-pyridinyl)but-3-enoic acid
CID 170483035

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-3-ylbut-3-enoic acid?
The IUPAC name of 4-pyridin-3-ylbut-3-enoic acid (CID 439) is 4-pyridin-3-ylbut-3-enoic acid.
What is the SMILES notation for 4-pyridin-3-ylbut-3-enoic acid?
The canonical SMILES for 4-pyridin-3-ylbut-3-enoic acid is O=C(O)CC=Cc1cccnc1.
What is the InChIKey of 4-pyridin-3-ylbut-3-enoic acid?
The InChIKey is MHVJWSPYMHAALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h1-4,6-7H,5H2,(H,11,12).
What are the key properties of 4-pyridin-3-ylbut-3-enoic acid?
4-pyridin-3-ylbut-3-enoic acid has a molecular weight of 163.18 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-3-ylbut-3-enoic acid is sourced from PubChem (CID 439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).