2-chloro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylic acid

C11H12ClNO3 — CID 750223

IUPAC2-chloro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylic acid
SMILESCC1(C)Cc2nc(Cl)c(C(=O)O)cc2CO1
InChIInChI=1S/C11H12ClNO3/c1-11(2)4-8-6(5-16-11)3-7(10(14)15)9(12)13-8/h3H,4-5H2,1-2H3,(H,14,15)
InChIKeyHXKKGIJJSWDNKE-UHFFFAOYSA-N
MW241.67 g/mol
LogP2.28
Rot. Bonds1

About 2-chloro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylic acid

2-chloro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylic acid (PubChem CID 750223) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is 2-chloro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylic acid
PubChem CID750223
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name2-chloro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylic acid
SMILESCC1(C)Cc2nc(Cl)c(C(=O)O)cc2CO1
InChIInChI=1S/C11H12ClNO3/c1-11(2)4-8-6(5-16-11)3-7(10(14)15)9(12)13-8/h3H,4-5H2,1-2H3,(H,14,15)
InChIKeyHXKKGIJJSWDNKE-UHFFFAOYSA-N
XLogP2.28
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylic acid?
The IUPAC name of 2-chloro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylic acid (CID 750223) is 2-chloro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-chloro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylic acid?
The canonical SMILES for 2-chloro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylic acid is CC1(C)Cc2nc(Cl)c(C(=O)O)cc2CO1.
What is the InChIKey of 2-chloro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylic acid?
The InChIKey is HXKKGIJJSWDNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-11(2)4-8-6(5-16-11)3-7(10(14)15)9(12)13-8/h3H,4-5H2,1-2H3,(H,14,15).
What are the key properties of 2-chloro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylic acid?
2-chloro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylic acid has a molecular weight of 241.67 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 750223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).