8-bromo-3-imidazol-1-yl-6-methyl-2,3-dihydrochromen-4-one

C13H11BrN2O2 — CID 12953645

IUPAC8-bromo-3-imidazol-1-yl-6-methyl-2,3-dihydrochromen-4-one
SMILESCc1cc(Br)c2c(c1)C(=O)C(n1ccnc1)CO2
InChIInChI=1S/C13H11BrN2O2/c1-8-4-9-12(17)11(16-3-2-15-7-16)6-18-13(9)10(14)5-8/h2-5,7,11H,6H2,1H3
InChIKeyXQYRYYGXEWTEBQ-UHFFFAOYSA-N
MW307.15 g/mol
LogP2.77
Rot. Bonds1

About 8-bromo-3-imidazol-1-yl-6-methyl-2,3-dihydrochromen-4-one

8-bromo-3-imidazol-1-yl-6-methyl-2,3-dihydrochromen-4-one (PubChem CID 12953645) has the molecular formula C13H11BrN2O2 and a molecular weight of 307.15 g/mol. Its IUPAC name is 8-bromo-3-imidazol-1-yl-6-methyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name8-bromo-3-imidazol-1-yl-6-methyl-2,3-dihydrochromen-4-one
PubChem CID12953645
Molecular FormulaC13H11BrN2O2
Molecular Weight307.15 g/mol
Exact Mass306.00
IUPAC Name8-bromo-3-imidazol-1-yl-6-methyl-2,3-dihydrochromen-4-one
SMILESCc1cc(Br)c2c(c1)C(=O)C(n1ccnc1)CO2
InChIInChI=1S/C13H11BrN2O2/c1-8-4-9-12(17)11(16-3-2-15-7-16)6-18-13(9)10(14)5-8/h2-5,7,11H,6H2,1H3
InChIKeyXQYRYYGXEWTEBQ-UHFFFAOYSA-N
XLogP2.77
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Bromo-1-imidazol-1-ylmethyl-xanthen-9-one
CID 10473365
3-Imidazol-1-yl-7-methoxy-2,3-dihydrochromen-4-one
CID 12953633
2,3-dihydro-3-(1H-imidazol-1-yl)-4H-1-benzopyran-4-one
CID 12953637
3-(1H-Imidazol-1-yl)-6-methoxy-2,3-dihydro-4H-1-benzopyran-4-one
CID 12953638
3-Imidazol-1-yl-6-methyl-2,3-dihydrochromen-4-one
CID 12953640
6,8-Dibromo-3-imidazol-1-yl-2,3-dihydrochromen-4-one
CID 12953643
6-Bromo-3-imidazol-1-yl-2,3-dihydrochromen-4-one
CID 12953644
3-Imidazol-1-yl-2-methyl-chroman-4-one
CID 13135443
3-Imidazol-1-yl-7-methoxy-2-methyl-2,3-dihydrochromen-4-one
CID 13135447
3-Imidazol-1-yl-2-methyl-4-oxo-2,3-dihydrochromene-6-carboxylic acid
CID 13135457
8-Bromo-3-imidazol-1-yl-2-methyl-4-oxo-2,3-dihydrochromene-6-carboxylic acid
CID 13135459
7-Hydroxy-3-imidazol-1-yl-2-methyl-6-propyl-2,3-dihydrochromen-4-one
CID 13135463

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-imidazol-1-yl-6-methyl-2,3-dihydrochromen-4-one?
The IUPAC name of 8-bromo-3-imidazol-1-yl-6-methyl-2,3-dihydrochromen-4-one (CID 12953645) is 8-bromo-3-imidazol-1-yl-6-methyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for 8-bromo-3-imidazol-1-yl-6-methyl-2,3-dihydrochromen-4-one?
The canonical SMILES for 8-bromo-3-imidazol-1-yl-6-methyl-2,3-dihydrochromen-4-one is Cc1cc(Br)c2c(c1)C(=O)C(n1ccnc1)CO2.
What is the InChIKey of 8-bromo-3-imidazol-1-yl-6-methyl-2,3-dihydrochromen-4-one?
The InChIKey is XQYRYYGXEWTEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2/c1-8-4-9-12(17)11(16-3-2-15-7-16)6-18-13(9)10(14)5-8/h2-5,7,11H,6H2,1H3.
What are the key properties of 8-bromo-3-imidazol-1-yl-6-methyl-2,3-dihydrochromen-4-one?
8-bromo-3-imidazol-1-yl-6-methyl-2,3-dihydrochromen-4-one has a molecular weight of 307.15 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-imidazol-1-yl-6-methyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 12953645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).