7-(dimethylamino)-2-oxochromene-4-carboxylic acid

C12H11NO4 — CID 46190449

IUPAC7-(dimethylamino)-2-oxochromene-4-carboxylic acid
SMILESCN(C)c1ccc2c(C(=O)O)cc(=O)oc2c1
InChIInChI=1S/C12H11NO4/c1-13(2)7-3-4-8-9(12(15)16)6-11(14)17-10(8)5-7/h3-6H,1-2H3,(H,15,16)
InChIKeyIQIFCXPMFBOBEZ-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.56
Rot. Bonds2

About 7-(dimethylamino)-2-oxochromene-4-carboxylic acid

7-(dimethylamino)-2-oxochromene-4-carboxylic acid (PubChem CID 46190449) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 7-(dimethylamino)-2-oxochromene-4-carboxylic acid.

Molecular Properties

Compound Name7-(dimethylamino)-2-oxochromene-4-carboxylic acid
PubChem CID46190449
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name7-(dimethylamino)-2-oxochromene-4-carboxylic acid
SMILESCN(C)c1ccc2c(C(=O)O)cc(=O)oc2c1
InChIInChI=1S/C12H11NO4/c1-13(2)7-3-4-8-9(12(15)16)6-11(14)17-10(8)5-7/h3-6H,1-2H3,(H,15,16)
InChIKeyIQIFCXPMFBOBEZ-UHFFFAOYSA-N
XLogP1.56
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(dimethylamino)-2-oxochromene-4-carboxylic acid?
The IUPAC name of 7-(dimethylamino)-2-oxochromene-4-carboxylic acid (CID 46190449) is 7-(dimethylamino)-2-oxochromene-4-carboxylic acid.
What is the SMILES notation for 7-(dimethylamino)-2-oxochromene-4-carboxylic acid?
The canonical SMILES for 7-(dimethylamino)-2-oxochromene-4-carboxylic acid is CN(C)c1ccc2c(C(=O)O)cc(=O)oc2c1.
What is the InChIKey of 7-(dimethylamino)-2-oxochromene-4-carboxylic acid?
The InChIKey is IQIFCXPMFBOBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-13(2)7-3-4-8-9(12(15)16)6-11(14)17-10(8)5-7/h3-6H,1-2H3,(H,15,16).
What are the key properties of 7-(dimethylamino)-2-oxochromene-4-carboxylic acid?
7-(dimethylamino)-2-oxochromene-4-carboxylic acid has a molecular weight of 233.22 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethylamino)-2-oxochromene-4-carboxylic acid is sourced from PubChem (CID 46190449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).