3-imidazol-1-yl-2-methyl-4-oxo-2,3-dihydrochromene-6-carboxylic acid

C14H12N2O4 — CID 13135457

IUPAC3-imidazol-1-yl-2-methyl-4-oxo-2,3-dihydrochromene-6-carboxylic acid
SMILESCC1Oc2ccc(C(=O)O)cc2C(=O)C1n1ccnc1
InChIInChI=1S/C14H12N2O4/c1-8-12(16-5-4-15-7-16)13(17)10-6-9(14(18)19)2-3-11(10)20-8/h2-8,12H,1H3,(H,18,19)
InChIKeyCLUGYXQFGLNGBE-UHFFFAOYSA-N
MW272.26 g/mol
LogP1.79
Rot. Bonds2

About 3-imidazol-1-yl-2-methyl-4-oxo-2,3-dihydrochromene-6-carboxylic acid

3-imidazol-1-yl-2-methyl-4-oxo-2,3-dihydrochromene-6-carboxylic acid (PubChem CID 13135457) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 3-imidazol-1-yl-2-methyl-4-oxo-2,3-dihydrochromene-6-carboxylic acid.

Molecular Properties

Compound Name3-imidazol-1-yl-2-methyl-4-oxo-2,3-dihydrochromene-6-carboxylic acid
PubChem CID13135457
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name3-imidazol-1-yl-2-methyl-4-oxo-2,3-dihydrochromene-6-carboxylic acid
SMILESCC1Oc2ccc(C(=O)O)cc2C(=O)C1n1ccnc1
InChIInChI=1S/C14H12N2O4/c1-8-12(16-5-4-15-7-16)13(17)10-6-9(14(18)19)2-3-11(10)20-8/h2-8,12H,1H3,(H,18,19)
InChIKeyCLUGYXQFGLNGBE-UHFFFAOYSA-N
XLogP1.79
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-2-methyl-4-oxo-2,3-dihydrochromene-6-carboxylic acid?
The IUPAC name of 3-imidazol-1-yl-2-methyl-4-oxo-2,3-dihydrochromene-6-carboxylic acid (CID 13135457) is 3-imidazol-1-yl-2-methyl-4-oxo-2,3-dihydrochromene-6-carboxylic acid.
What is the SMILES notation for 3-imidazol-1-yl-2-methyl-4-oxo-2,3-dihydrochromene-6-carboxylic acid?
The canonical SMILES for 3-imidazol-1-yl-2-methyl-4-oxo-2,3-dihydrochromene-6-carboxylic acid is CC1Oc2ccc(C(=O)O)cc2C(=O)C1n1ccnc1.
What is the InChIKey of 3-imidazol-1-yl-2-methyl-4-oxo-2,3-dihydrochromene-6-carboxylic acid?
The InChIKey is CLUGYXQFGLNGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c1-8-12(16-5-4-15-7-16)13(17)10-6-9(14(18)19)2-3-11(10)20-8/h2-8,12H,1H3,(H,18,19).
What are the key properties of 3-imidazol-1-yl-2-methyl-4-oxo-2,3-dihydrochromene-6-carboxylic acid?
3-imidazol-1-yl-2-methyl-4-oxo-2,3-dihydrochromene-6-carboxylic acid has a molecular weight of 272.26 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-2-methyl-4-oxo-2,3-dihydrochromene-6-carboxylic acid is sourced from PubChem (CID 13135457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).