5-chloro-6-(4-methylpentoxycarbonyl)pyridine-3-carboxylic acid

C13H16ClNO4 — CID 129137214

IUPAC5-chloro-6-(4-methylpentoxycarbonyl)pyridine-3-carboxylic acid
SMILESCC(C)CCCOC(=O)c1ncc(C(=O)O)cc1Cl
InChIInChI=1S/C13H16ClNO4/c1-8(2)4-3-5-19-13(18)11-10(14)6-9(7-15-11)12(16)17/h6-8H,3-5H2,1-2H3,(H,16,17)
InChIKeyDFZKBIWVLQHSOX-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.03
Rot. Bonds6

About 5-chloro-6-(4-methylpentoxycarbonyl)pyridine-3-carboxylic acid

5-chloro-6-(4-methylpentoxycarbonyl)pyridine-3-carboxylic acid (PubChem CID 129137214) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 5-chloro-6-(4-methylpentoxycarbonyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6-(4-methylpentoxycarbonyl)pyridine-3-carboxylic acid
PubChem CID129137214
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name5-chloro-6-(4-methylpentoxycarbonyl)pyridine-3-carboxylic acid
SMILESCC(C)CCCOC(=O)c1ncc(C(=O)O)cc1Cl
InChIInChI=1S/C13H16ClNO4/c1-8(2)4-3-5-19-13(18)11-10(14)6-9(7-15-11)12(16)17/h6-8H,3-5H2,1-2H3,(H,16,17)
InChIKeyDFZKBIWVLQHSOX-UHFFFAOYSA-N
XLogP3.03
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(4-methylpentoxycarbonyl)pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-6-(4-methylpentoxycarbonyl)pyridine-3-carboxylic acid (CID 129137214) is 5-chloro-6-(4-methylpentoxycarbonyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-6-(4-methylpentoxycarbonyl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-6-(4-methylpentoxycarbonyl)pyridine-3-carboxylic acid is CC(C)CCCOC(=O)c1ncc(C(=O)O)cc1Cl.
What is the InChIKey of 5-chloro-6-(4-methylpentoxycarbonyl)pyridine-3-carboxylic acid?
The InChIKey is DFZKBIWVLQHSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-8(2)4-3-5-19-13(18)11-10(14)6-9(7-15-11)12(16)17/h6-8H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 5-chloro-6-(4-methylpentoxycarbonyl)pyridine-3-carboxylic acid?
5-chloro-6-(4-methylpentoxycarbonyl)pyridine-3-carboxylic acid has a molecular weight of 285.73 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(4-methylpentoxycarbonyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 129137214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).