4-(5-chloro-3-pyridinyl)but-3-enoic acid

C9H8ClNO2 — CID 170483048

IUPAC4-(5-chloro-3-pyridinyl)but-3-enoic acid
SMILESO=C(O)CC=Cc1cncc(Cl)c1
InChIInChI=1S/C9H8ClNO2/c10-8-4-7(5-11-6-8)2-1-3-9(12)13/h1-2,4-6H,3H2,(H,12,13)
InChIKeyPBTKWMOYZFORMN-UHFFFAOYSA-N
MW197.62 g/mol
LogP2.22
Rot. Bonds3

About 4-(5-chloro-3-pyridinyl)but-3-enoic acid

4-(5-chloro-3-pyridinyl)but-3-enoic acid (PubChem CID 170483048) has the molecular formula C9H8ClNO2 and a molecular weight of 197.62 g/mol. Its IUPAC name is 4-(5-chloro-3-pyridinyl)but-3-enoic acid.

Molecular Properties

Compound Name4-(5-chloro-3-pyridinyl)but-3-enoic acid
PubChem CID170483048
Molecular FormulaC9H8ClNO2
Molecular Weight197.62 g/mol
Exact Mass197.02
IUPAC Name4-(5-chloro-3-pyridinyl)but-3-enoic acid
SMILESO=C(O)CC=Cc1cncc(Cl)c1
InChIInChI=1S/C9H8ClNO2/c10-8-4-7(5-11-6-8)2-1-3-9(12)13/h1-2,4-6H,3H2,(H,12,13)
InChIKeyPBTKWMOYZFORMN-UHFFFAOYSA-N
XLogP2.22
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.62
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(5-bromo-3-pyridinyl)but-3-enoic acid
CID 170484556
4-(5-cyano-3-pyridinyl)but-3-enoic acid
CID 170483214
4-pyridin-3-ylbut-3-enoic acid
CID 439
4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enoic acid
CID 170484042
ethyl 3-(5-chloro-3-pyridinyl)prop-2-enoate
CID 72747217
4-(5-chloro-2-pyridinyl)but-3-enoic acid
CID 170483056
5-(3-chloroprop-1-enyl)pyridine-3-carboxylic acid
CID 169477397
(NE)-N-[(5-chloro-3-pyridinyl)methylidene]hydroxylamine
CID 119094623
4-(5-formyl-3-pyridinyl)but-3-enamide
CID 170797651
4-(6-amino-5-methoxy-3-pyridinyl)but-3-enoic acid
CID 170483537
4-(6-cyano-5-fluoro-3-pyridinyl)but-3-enoic acid
CID 170483507
4-(6-amino-5-cyano-3-pyridinyl)but-3-enoic acid
CID 170483669

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-3-pyridinyl)but-3-enoic acid?
The IUPAC name of 4-(5-chloro-3-pyridinyl)but-3-enoic acid (CID 170483048) is 4-(5-chloro-3-pyridinyl)but-3-enoic acid.
What is the SMILES notation for 4-(5-chloro-3-pyridinyl)but-3-enoic acid?
The canonical SMILES for 4-(5-chloro-3-pyridinyl)but-3-enoic acid is O=C(O)CC=Cc1cncc(Cl)c1.
What is the InChIKey of 4-(5-chloro-3-pyridinyl)but-3-enoic acid?
The InChIKey is PBTKWMOYZFORMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO2/c10-8-4-7(5-11-6-8)2-1-3-9(12)13/h1-2,4-6H,3H2,(H,12,13).
What are the key properties of 4-(5-chloro-3-pyridinyl)but-3-enoic acid?
4-(5-chloro-3-pyridinyl)but-3-enoic acid has a molecular weight of 197.62 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-3-pyridinyl)but-3-enoic acid is sourced from PubChem (CID 170483048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).