3-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-3-oxopropanoic acid

C16H16N2O3 — CID 22317119

IUPAC3-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-3-oxopropanoic acid
SMILESCN(C)c1ccc(-c2cccc(C(=O)CC(=O)O)c2)cn1
InChIInChI=1S/C16H16N2O3/c1-18(2)15-7-6-13(10-17-15)11-4-3-5-12(8-11)14(19)9-16(20)21/h3-8,10H,9H2,1-2H3,(H,20,21)
InChIKeyDRXGPVBQYRPUCV-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.47
Rot. Bonds5

About 3-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-3-oxopropanoic acid

3-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-3-oxopropanoic acid (PubChem CID 22317119) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 3-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-3-oxopropanoic acid
PubChem CID22317119
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name3-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-3-oxopropanoic acid
SMILESCN(C)c1ccc(-c2cccc(C(=O)CC(=O)O)c2)cn1
InChIInChI=1S/C16H16N2O3/c1-18(2)15-7-6-13(10-17-15)11-4-3-5-12(8-11)14(19)9-16(20)21/h3-8,10H,9H2,1-2H3,(H,20,21)
InChIKeyDRXGPVBQYRPUCV-UHFFFAOYSA-N
XLogP2.47
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-3-oxopropanoic acid?
The IUPAC name of 3-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-3-oxopropanoic acid (CID 22317119) is 3-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-3-oxopropanoic acid?
The canonical SMILES for 3-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-3-oxopropanoic acid is CN(C)c1ccc(-c2cccc(C(=O)CC(=O)O)c2)cn1.
What is the InChIKey of 3-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-3-oxopropanoic acid?
The InChIKey is DRXGPVBQYRPUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-18(2)15-7-6-13(10-17-15)11-4-3-5-12(8-11)14(19)9-16(20)21/h3-8,10H,9H2,1-2H3,(H,20,21).
What are the key properties of 3-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-3-oxopropanoic acid?
3-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-3-oxopropanoic acid has a molecular weight of 284.32 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-3-oxopropanoic acid is sourced from PubChem (CID 22317119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).