3-(4,6-dichloro-3-pyridinyl)propanoic acid

C8H7Cl2NO2 — CID 116519709

IUPAC3-(4,6-dichloro-3-pyridinyl)propanoic acid
SMILESO=C(O)CCc1cnc(Cl)cc1Cl
InChIInChI=1S/C8H7Cl2NO2/c9-6-3-7(10)11-4-5(6)1-2-8(12)13/h3-4H,1-2H2,(H,12,13)
InChIKeyYULJPDGHBNMFCH-UHFFFAOYSA-N
MW220.05 g/mol
LogP2.41
Rot. Bonds3

About 3-(4,6-dichloro-3-pyridinyl)propanoic acid

3-(4,6-dichloro-3-pyridinyl)propanoic acid (PubChem CID 116519709) has the molecular formula C8H7Cl2NO2 and a molecular weight of 220.05 g/mol. Its IUPAC name is 3-(4,6-dichloro-3-pyridinyl)propanoic acid.

Molecular Properties

Compound Name3-(4,6-dichloro-3-pyridinyl)propanoic acid
PubChem CID116519709
Molecular FormulaC8H7Cl2NO2
Molecular Weight220.05 g/mol
Exact Mass218.99
IUPAC Name3-(4,6-dichloro-3-pyridinyl)propanoic acid
SMILESO=C(O)CCc1cnc(Cl)cc1Cl
InChIInChI=1S/C8H7Cl2NO2/c9-6-3-7(10)11-4-5(6)1-2-8(12)13/h3-4H,1-2H2,(H,12,13)
InChIKeyYULJPDGHBNMFCH-UHFFFAOYSA-N
XLogP2.41
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.05
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dichloro-3-pyridinyl)propanoic acid?
The IUPAC name of 3-(4,6-dichloro-3-pyridinyl)propanoic acid (CID 116519709) is 3-(4,6-dichloro-3-pyridinyl)propanoic acid.
What is the SMILES notation for 3-(4,6-dichloro-3-pyridinyl)propanoic acid?
The canonical SMILES for 3-(4,6-dichloro-3-pyridinyl)propanoic acid is O=C(O)CCc1cnc(Cl)cc1Cl.
What is the InChIKey of 3-(4,6-dichloro-3-pyridinyl)propanoic acid?
The InChIKey is YULJPDGHBNMFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2NO2/c9-6-3-7(10)11-4-5(6)1-2-8(12)13/h3-4H,1-2H2,(H,12,13).
What are the key properties of 3-(4,6-dichloro-3-pyridinyl)propanoic acid?
3-(4,6-dichloro-3-pyridinyl)propanoic acid has a molecular weight of 220.05 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dichloro-3-pyridinyl)propanoic acid is sourced from PubChem (CID 116519709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).