2-[2-chloro-6-(2-methylpropyl)-3-pyridinyl]propanoic acid

C12H16ClNO2 — CID 12508540

IUPAC2-[2-chloro-6-(2-methylpropyl)-3-pyridinyl]propanoic acid
SMILESCC(C)Cc1ccc(C(C)C(=O)O)c(Cl)n1
InChIInChI=1S/C12H16ClNO2/c1-7(2)6-9-4-5-10(11(13)14-9)8(3)12(15)16/h4-5,7-8H,6H2,1-3H3,(H,15,16)
InChIKeyDULOXXFEHHJCQM-UHFFFAOYSA-N
MW241.72 g/mol
LogP3.12
Rot. Bonds4

About 2-[2-chloro-6-(2-methylpropyl)-3-pyridinyl]propanoic acid

2-[2-chloro-6-(2-methylpropyl)-3-pyridinyl]propanoic acid (PubChem CID 12508540) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 2-[2-chloro-6-(2-methylpropyl)-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name2-[2-chloro-6-(2-methylpropyl)-3-pyridinyl]propanoic acid
PubChem CID12508540
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name2-[2-chloro-6-(2-methylpropyl)-3-pyridinyl]propanoic acid
SMILESCC(C)Cc1ccc(C(C)C(=O)O)c(Cl)n1
InChIInChI=1S/C12H16ClNO2/c1-7(2)6-9-4-5-10(11(13)14-9)8(3)12(15)16/h4-5,7-8H,6H2,1-3H3,(H,15,16)
InChIKeyDULOXXFEHHJCQM-UHFFFAOYSA-N
XLogP3.12
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 53.12
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 2-[2-chloro-6-(2-methylpropyl)-3-pyridinyl]propanoic acid?
The IUPAC name of 2-[2-chloro-6-(2-methylpropyl)-3-pyridinyl]propanoic acid (CID 12508540) is 2-[2-chloro-6-(2-methylpropyl)-3-pyridinyl]propanoic acid.
What is the SMILES notation for 2-[2-chloro-6-(2-methylpropyl)-3-pyridinyl]propanoic acid?
The canonical SMILES for 2-[2-chloro-6-(2-methylpropyl)-3-pyridinyl]propanoic acid is CC(C)Cc1ccc(C(C)C(=O)O)c(Cl)n1.
What is the InChIKey of 2-[2-chloro-6-(2-methylpropyl)-3-pyridinyl]propanoic acid?
The InChIKey is DULOXXFEHHJCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-7(2)6-9-4-5-10(11(13)14-9)8(3)12(15)16/h4-5,7-8H,6H2,1-3H3,(H,15,16).
What are the key properties of 2-[2-chloro-6-(2-methylpropyl)-3-pyridinyl]propanoic acid?
2-[2-chloro-6-(2-methylpropyl)-3-pyridinyl]propanoic acid has a molecular weight of 241.72 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-(2-methylpropyl)-3-pyridinyl]propanoic acid is sourced from PubChem (CID 12508540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).