2-(dimethylcarbamoyl)-3-methyl-4-oxochromene-8-carboxylic acid

C14H13NO5 — CID 22452556

IUPAC2-(dimethylcarbamoyl)-3-methyl-4-oxochromene-8-carboxylic acid
SMILESCc1c(C(=O)N(C)C)oc2c(C(=O)O)cccc2c1=O
InChIInChI=1S/C14H13NO5/c1-7-10(16)8-5-4-6-9(14(18)19)12(8)20-11(7)13(17)15(2)3/h4-6H,1-3H3,(H,18,19)
InChIKeyXCIQEABKWHUPMK-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.50
Rot. Bonds2

About 2-(dimethylcarbamoyl)-3-methyl-4-oxochromene-8-carboxylic acid

2-(dimethylcarbamoyl)-3-methyl-4-oxochromene-8-carboxylic acid (PubChem CID 22452556) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is 2-(dimethylcarbamoyl)-3-methyl-4-oxochromene-8-carboxylic acid.

Molecular Properties

Compound Name2-(dimethylcarbamoyl)-3-methyl-4-oxochromene-8-carboxylic acid
PubChem CID22452556
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name2-(dimethylcarbamoyl)-3-methyl-4-oxochromene-8-carboxylic acid
SMILESCc1c(C(=O)N(C)C)oc2c(C(=O)O)cccc2c1=O
InChIInChI=1S/C14H13NO5/c1-7-10(16)8-5-4-6-9(14(18)19)12(8)20-11(7)13(17)15(2)3/h4-6H,1-3H3,(H,18,19)
InChIKeyXCIQEABKWHUPMK-UHFFFAOYSA-N
XLogP1.50
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylcarbamoyl)-3-methyl-4-oxochromene-8-carboxylic acid?
The IUPAC name of 2-(dimethylcarbamoyl)-3-methyl-4-oxochromene-8-carboxylic acid (CID 22452556) is 2-(dimethylcarbamoyl)-3-methyl-4-oxochromene-8-carboxylic acid.
What is the SMILES notation for 2-(dimethylcarbamoyl)-3-methyl-4-oxochromene-8-carboxylic acid?
The canonical SMILES for 2-(dimethylcarbamoyl)-3-methyl-4-oxochromene-8-carboxylic acid is Cc1c(C(=O)N(C)C)oc2c(C(=O)O)cccc2c1=O.
What is the InChIKey of 2-(dimethylcarbamoyl)-3-methyl-4-oxochromene-8-carboxylic acid?
The InChIKey is XCIQEABKWHUPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c1-7-10(16)8-5-4-6-9(14(18)19)12(8)20-11(7)13(17)15(2)3/h4-6H,1-3H3,(H,18,19).
What are the key properties of 2-(dimethylcarbamoyl)-3-methyl-4-oxochromene-8-carboxylic acid?
2-(dimethylcarbamoyl)-3-methyl-4-oxochromene-8-carboxylic acid has a molecular weight of 275.26 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylcarbamoyl)-3-methyl-4-oxochromene-8-carboxylic acid is sourced from PubChem (CID 22452556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).