3-(6-chloro-5-methyl-3-pyridinyl)propanoic acid

C9H10ClNO2 — CID 148911754

IUPAC3-(6-chloro-5-methyl-3-pyridinyl)propanoic acid
SMILESCc1cc(CCC(=O)O)cnc1Cl
InChIInChI=1S/C9H10ClNO2/c1-6-4-7(2-3-8(12)13)5-11-9(6)10/h4-5H,2-3H2,1H3,(H,12,13)
InChIKeyPITQSDQCTIUNFE-UHFFFAOYSA-N
MW199.64 g/mol
LogP2.06
Rot. Bonds3

About 3-(6-chloro-5-methyl-3-pyridinyl)propanoic acid

3-(6-chloro-5-methyl-3-pyridinyl)propanoic acid (PubChem CID 148911754) has the molecular formula C9H10ClNO2 and a molecular weight of 199.64 g/mol. Its IUPAC name is 3-(6-chloro-5-methyl-3-pyridinyl)propanoic acid.

Molecular Properties

Compound Name3-(6-chloro-5-methyl-3-pyridinyl)propanoic acid
PubChem CID148911754
Molecular FormulaC9H10ClNO2
Molecular Weight199.64 g/mol
Exact Mass199.04
IUPAC Name3-(6-chloro-5-methyl-3-pyridinyl)propanoic acid
SMILESCc1cc(CCC(=O)O)cnc1Cl
InChIInChI=1S/C9H10ClNO2/c1-6-4-7(2-3-8(12)13)5-11-9(6)10/h4-5H,2-3H2,1H3,(H,12,13)
InChIKeyPITQSDQCTIUNFE-UHFFFAOYSA-N
XLogP2.06
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 52.06
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-(6-chloro-5-methyl-3-pyridinyl)propanoic acid?
The IUPAC name of 3-(6-chloro-5-methyl-3-pyridinyl)propanoic acid (CID 148911754) is 3-(6-chloro-5-methyl-3-pyridinyl)propanoic acid.
What is the SMILES notation for 3-(6-chloro-5-methyl-3-pyridinyl)propanoic acid?
The canonical SMILES for 3-(6-chloro-5-methyl-3-pyridinyl)propanoic acid is Cc1cc(CCC(=O)O)cnc1Cl.
What is the InChIKey of 3-(6-chloro-5-methyl-3-pyridinyl)propanoic acid?
The InChIKey is PITQSDQCTIUNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2/c1-6-4-7(2-3-8(12)13)5-11-9(6)10/h4-5H,2-3H2,1H3,(H,12,13).
What are the key properties of 3-(6-chloro-5-methyl-3-pyridinyl)propanoic acid?
3-(6-chloro-5-methyl-3-pyridinyl)propanoic acid has a molecular weight of 199.64 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-5-methyl-3-pyridinyl)propanoic acid is sourced from PubChem (CID 148911754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).