2-chloro-10-oxo-8-propan-2-ylchromeno[3,2-b]pyridine-3-carboxylic acid

C16H12ClNO4 — CID 20561044

IUPAC2-chloro-10-oxo-8-propan-2-ylchromeno[3,2-b]pyridine-3-carboxylic acid
SMILESCC(C)c1ccc2oc3cc(C(=O)O)c(Cl)nc3c(=O)c2c1
InChIInChI=1S/C16H12ClNO4/c1-7(2)8-3-4-11-9(5-8)14(19)13-12(22-11)6-10(16(20)21)15(17)18-13/h3-7H,1-2H3,(H,20,21)
InChIKeyLGDMZAHRDRXKKJ-UHFFFAOYSA-N
MW317.73 g/mol
LogP3.82
Rot. Bonds2

About 2-chloro-10-oxo-8-propan-2-ylchromeno[3,2-b]pyridine-3-carboxylic acid

2-chloro-10-oxo-8-propan-2-ylchromeno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 20561044) has the molecular formula C16H12ClNO4 and a molecular weight of 317.73 g/mol. Its IUPAC name is 2-chloro-10-oxo-8-propan-2-ylchromeno[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-10-oxo-8-propan-2-ylchromeno[3,2-b]pyridine-3-carboxylic acid
PubChem CID20561044
Molecular FormulaC16H12ClNO4
Molecular Weight317.73 g/mol
Exact Mass317.05
IUPAC Name2-chloro-10-oxo-8-propan-2-ylchromeno[3,2-b]pyridine-3-carboxylic acid
SMILESCC(C)c1ccc2oc3cc(C(=O)O)c(Cl)nc3c(=O)c2c1
InChIInChI=1S/C16H12ClNO4/c1-7(2)8-3-4-11-9(5-8)14(19)13-12(22-11)6-10(16(20)21)15(17)18-13/h3-7H,1-2H3,(H,20,21)
InChIKeyLGDMZAHRDRXKKJ-UHFFFAOYSA-N
XLogP3.82
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-10-oxo-8-propan-2-ylchromeno[3,2-b]pyridine-3-carboxylic acid?
The IUPAC name of 2-chloro-10-oxo-8-propan-2-ylchromeno[3,2-b]pyridine-3-carboxylic acid (CID 20561044) is 2-chloro-10-oxo-8-propan-2-ylchromeno[3,2-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-chloro-10-oxo-8-propan-2-ylchromeno[3,2-b]pyridine-3-carboxylic acid?
The canonical SMILES for 2-chloro-10-oxo-8-propan-2-ylchromeno[3,2-b]pyridine-3-carboxylic acid is CC(C)c1ccc2oc3cc(C(=O)O)c(Cl)nc3c(=O)c2c1.
What is the InChIKey of 2-chloro-10-oxo-8-propan-2-ylchromeno[3,2-b]pyridine-3-carboxylic acid?
The InChIKey is LGDMZAHRDRXKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO4/c1-7(2)8-3-4-11-9(5-8)14(19)13-12(22-11)6-10(16(20)21)15(17)18-13/h3-7H,1-2H3,(H,20,21).
What are the key properties of 2-chloro-10-oxo-8-propan-2-ylchromeno[3,2-b]pyridine-3-carboxylic acid?
2-chloro-10-oxo-8-propan-2-ylchromeno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 317.73 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-10-oxo-8-propan-2-ylchromeno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 20561044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).