3-(2-chloro-3-pyridinyl)-3-oxopropanoic acid

C8H6ClNO3 — CID 18331345

IUPAC3-(2-chloro-3-pyridinyl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1cccnc1Cl
InChIInChI=1S/C8H6ClNO3/c9-8-5(2-1-3-10-8)6(11)4-7(12)13/h1-3H,4H2,(H,12,13)
InChIKeyGIOUHWAVXKFWTN-UHFFFAOYSA-N
MW199.59 g/mol
LogP1.39
Rot. Bonds3

About 3-(2-chloro-3-pyridinyl)-3-oxopropanoic acid

3-(2-chloro-3-pyridinyl)-3-oxopropanoic acid (PubChem CID 18331345) has the molecular formula C8H6ClNO3 and a molecular weight of 199.59 g/mol. Its IUPAC name is 3-(2-chloro-3-pyridinyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-chloro-3-pyridinyl)-3-oxopropanoic acid
PubChem CID18331345
Molecular FormulaC8H6ClNO3
Molecular Weight199.59 g/mol
Exact Mass199.00
IUPAC Name3-(2-chloro-3-pyridinyl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1cccnc1Cl
InChIInChI=1S/C8H6ClNO3/c9-8-5(2-1-3-10-8)6(11)4-7(12)13/h1-3H,4H2,(H,12,13)
InChIKeyGIOUHWAVXKFWTN-UHFFFAOYSA-N
XLogP1.39
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.59
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3-pyridinyl)-3-oxopropanoic acid?
The IUPAC name of 3-(2-chloro-3-pyridinyl)-3-oxopropanoic acid (CID 18331345) is 3-(2-chloro-3-pyridinyl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(2-chloro-3-pyridinyl)-3-oxopropanoic acid?
The canonical SMILES for 3-(2-chloro-3-pyridinyl)-3-oxopropanoic acid is O=C(O)CC(=O)c1cccnc1Cl.
What is the InChIKey of 3-(2-chloro-3-pyridinyl)-3-oxopropanoic acid?
The InChIKey is GIOUHWAVXKFWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO3/c9-8-5(2-1-3-10-8)6(11)4-7(12)13/h1-3H,4H2,(H,12,13).
What are the key properties of 3-(2-chloro-3-pyridinyl)-3-oxopropanoic acid?
3-(2-chloro-3-pyridinyl)-3-oxopropanoic acid has a molecular weight of 199.59 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3-pyridinyl)-3-oxopropanoic acid is sourced from PubChem (CID 18331345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).