2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-4-carboxylic acid

C11H12ClNO4 — CID 52987939

IUPAC2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)c1cnc(Cl)cc1C(=O)O
InChIInChI=1S/C11H12ClNO4/c1-11(2,3)17-10(16)7-5-13-8(12)4-6(7)9(14)15/h4-5H,1-3H3,(H,14,15)
InChIKeyWMYRHQVSSLQGHG-UHFFFAOYSA-N
MW257.67 g/mol
LogP2.39
Rot. Bonds2

About 2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-4-carboxylic acid

2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-4-carboxylic acid (PubChem CID 52987939) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is 2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-4-carboxylic acid
PubChem CID52987939
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)c1cnc(Cl)cc1C(=O)O
InChIInChI=1S/C11H12ClNO4/c1-11(2,3)17-10(16)7-5-13-8(12)4-6(7)9(14)15/h4-5H,1-3H3,(H,14,15)
InChIKeyWMYRHQVSSLQGHG-UHFFFAOYSA-N
XLogP2.39
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-4-carboxylic acid (CID 52987939) is 2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-4-carboxylic acid is CC(C)(C)OC(=O)c1cnc(Cl)cc1C(=O)O.
What is the InChIKey of 2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-4-carboxylic acid?
The InChIKey is WMYRHQVSSLQGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-11(2,3)17-10(16)7-5-13-8(12)4-6(7)9(14)15/h4-5H,1-3H3,(H,14,15).
What are the key properties of 2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-4-carboxylic acid?
2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-4-carboxylic acid has a molecular weight of 257.67 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 52987939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).