2-Pyridinecarboxylic acid, 5-(3,4-dichlorobutyl)-

C10H11Cl2NO2 — CID 218197

IUPAC5-(3,4-dichlorobutyl)pyridine-2-carboxylic acid
SMILESC1=CC(=NC=C1CCC(CCl)Cl)C(=O)O
InChIInChI=1S/C10H11Cl2NO2/c11-5-8(12)3-1-7-2-4-9(10(14)15)13-6-7/h2,4,6,8H,1,3,5H2,(H,14,15)
InChIKeyLQSDMYANSZGGQH-UHFFFAOYSA-N
MW248.10 g/mol
LogP2.60
Rot. Bonds5

About 2-Pyridinecarboxylic acid, 5-(3,4-dichlorobutyl)-

2-Pyridinecarboxylic acid, 5-(3,4-dichlorobutyl)- (PubChem CID 218197) has the molecular formula C10H11Cl2NO2 and a molecular weight of 248.10 g/mol. Its IUPAC name is 5-(3,4-dichlorobutyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-Pyridinecarboxylic acid, 5-(3,4-dichlorobutyl)-
PubChem CID218197
Molecular FormulaC10H11Cl2NO2
Molecular Weight248.10 g/mol
Exact Mass247.02
IUPAC Name5-(3,4-dichlorobutyl)pyridine-2-carboxylic acid
SMILESC1=CC(=NC=C1CCC(CCl)Cl)C(=O)O
InChIInChI=1S/C10H11Cl2NO2/c11-5-8(12)3-1-7-2-4-9(10(14)15)13-6-7/h2,4,6,8H,1,3,5H2,(H,14,15)
InChIKeyLQSDMYANSZGGQH-UHFFFAOYSA-N
XLogP2.60
TPSA50.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity214

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.10
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-Pyridinecarboxylic acid, 5-(3,4-dichlorobutyl)-?
The IUPAC name of 2-Pyridinecarboxylic acid, 5-(3,4-dichlorobutyl)- (CID 218197) is 5-(3,4-dichlorobutyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 2-Pyridinecarboxylic acid, 5-(3,4-dichlorobutyl)-?
The canonical SMILES for 2-Pyridinecarboxylic acid, 5-(3,4-dichlorobutyl)- is C1=CC(=NC=C1CCC(CCl)Cl)C(=O)O.
What is the InChIKey of 2-Pyridinecarboxylic acid, 5-(3,4-dichlorobutyl)-?
The InChIKey is LQSDMYANSZGGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2NO2/c11-5-8(12)3-1-7-2-4-9(10(14)15)13-6-7/h2,4,6,8H,1,3,5H2,(H,14,15).
What are the key properties of 2-Pyridinecarboxylic acid, 5-(3,4-dichlorobutyl)-?
2-Pyridinecarboxylic acid, 5-(3,4-dichlorobutyl)- has a molecular weight of 248.10 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Pyridinecarboxylic acid, 5-(3,4-dichlorobutyl)- is sourced from PubChem (CID 218197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).