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

C14H11BrN2O4 — CID 13135459

IUPAC8-bromo-3-imidazol-1-yl-2-methyl-4-oxo-2,3-dihydrochromene-6-carboxylic acid
SMILESCC1Oc2c(Br)cc(C(=O)O)cc2C(=O)C1n1ccnc1
InChIInChI=1S/C14H11BrN2O4/c1-7-11(17-3-2-16-6-17)12(18)9-4-8(14(19)20)5-10(15)13(9)21-7/h2-7,11H,1H3,(H,19,20)
InChIKeySFBRKLVWZJVGLP-UHFFFAOYSA-N
MW351.16 g/mol
LogP2.55
Rot. Bonds2

About 8-bromo-3-imidazol-1-yl-2-methyl-4-oxo-2,3-dihydrochromene-6-carboxylic acid

8-bromo-3-imidazol-1-yl-2-methyl-4-oxo-2,3-dihydrochromene-6-carboxylic acid (PubChem CID 13135459) has the molecular formula C14H11BrN2O4 and a molecular weight of 351.16 g/mol. Its IUPAC name is 8-bromo-3-imidazol-1-yl-2-methyl-4-oxo-2,3-dihydrochromene-6-carboxylic acid.

Molecular Properties

Compound Name8-bromo-3-imidazol-1-yl-2-methyl-4-oxo-2,3-dihydrochromene-6-carboxylic acid
PubChem CID13135459
Molecular FormulaC14H11BrN2O4
Molecular Weight351.16 g/mol
Exact Mass349.99
IUPAC Name8-bromo-3-imidazol-1-yl-2-methyl-4-oxo-2,3-dihydrochromene-6-carboxylic acid
SMILESCC1Oc2c(Br)cc(C(=O)O)cc2C(=O)C1n1ccnc1
InChIInChI=1S/C14H11BrN2O4/c1-7-11(17-3-2-16-6-17)12(18)9-4-8(14(19)20)5-10(15)13(9)21-7/h2-7,11H,1H3,(H,19,20)
InChIKeySFBRKLVWZJVGLP-UHFFFAOYSA-N
XLogP2.55
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.16
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-imidazol-1-yl-2-methyl-4-oxo-2,3-dihydrochromene-6-carboxylic acid?
The IUPAC name of 8-bromo-3-imidazol-1-yl-2-methyl-4-oxo-2,3-dihydrochromene-6-carboxylic acid (CID 13135459) is 8-bromo-3-imidazol-1-yl-2-methyl-4-oxo-2,3-dihydrochromene-6-carboxylic acid.
What is the SMILES notation for 8-bromo-3-imidazol-1-yl-2-methyl-4-oxo-2,3-dihydrochromene-6-carboxylic acid?
The canonical SMILES for 8-bromo-3-imidazol-1-yl-2-methyl-4-oxo-2,3-dihydrochromene-6-carboxylic acid is CC1Oc2c(Br)cc(C(=O)O)cc2C(=O)C1n1ccnc1.
What is the InChIKey of 8-bromo-3-imidazol-1-yl-2-methyl-4-oxo-2,3-dihydrochromene-6-carboxylic acid?
The InChIKey is SFBRKLVWZJVGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O4/c1-7-11(17-3-2-16-6-17)12(18)9-4-8(14(19)20)5-10(15)13(9)21-7/h2-7,11H,1H3,(H,19,20).
What are the key properties of 8-bromo-3-imidazol-1-yl-2-methyl-4-oxo-2,3-dihydrochromene-6-carboxylic acid?
8-bromo-3-imidazol-1-yl-2-methyl-4-oxo-2,3-dihydrochromene-6-carboxylic acid has a molecular weight of 351.16 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-imidazol-1-yl-2-methyl-4-oxo-2,3-dihydrochromene-6-carboxylic acid is sourced from PubChem (CID 13135459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).