2,3-bis(bromomethyl)quinoxaline-6-carboxylic acid

C11H8Br2N2O2 — CID 118012642

IUPAC2,3-bis(bromomethyl)quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(CBr)c(CBr)nc2c1
InChIInChI=1S/C11H8Br2N2O2/c12-4-9-10(5-13)15-8-3-6(11(16)17)1-2-7(8)14-9/h1-3H,4-5H2,(H,16,17)
InChIKeyQGKACHNDUYVGLW-UHFFFAOYSA-N
MW360.01 g/mol
LogP3.12
Rot. Bonds3

About 2,3-bis(bromomethyl)quinoxaline-6-carboxylic acid

2,3-bis(bromomethyl)quinoxaline-6-carboxylic acid (PubChem CID 118012642) has the molecular formula C11H8Br2N2O2 and a molecular weight of 360.01 g/mol. Its IUPAC name is 2,3-bis(bromomethyl)quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2,3-bis(bromomethyl)quinoxaline-6-carboxylic acid
PubChem CID118012642
Molecular FormulaC11H8Br2N2O2
Molecular Weight360.01 g/mol
Exact Mass357.90
IUPAC Name2,3-bis(bromomethyl)quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(CBr)c(CBr)nc2c1
InChIInChI=1S/C11H8Br2N2O2/c12-4-9-10(5-13)15-8-3-6(11(16)17)1-2-7(8)14-9/h1-3H,4-5H2,(H,16,17)
InChIKeyQGKACHNDUYVGLW-UHFFFAOYSA-N
XLogP3.12
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.01
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene-6,16,26-tricarboxylic acid;hexakis(yttrium)
CID 91866629
2-bromo-1-[7-(2-bromoacetyl)phenazin-2-yl]ethanone
CID 87114794
2-bromo-3-(trifluoromethyl)quinoxaline-6-carboxylic acid
CID 22341067
quinoxaline-6-carboxylic acid chloride
CID 86626600
2,3-diethylquinoxaline-6-carboxamide
CID 53015593
methyl 3-(bromomethyl)-2-(4-chlorophenyl)quinoxaline-6-carboxylate
CID 67985840
3-(4-methylphenyl)-2-phenylquinoxaline-6-carboxylic acid
CID 90115939
ethene;naphthalene-2,6-dicarboxylic acid
CID 66988682
2,3-bis(3-fluorophenyl)quinoxaline-6-carboxylic acid
CID 5127746
2,3-dideuterioquinoxaline-6-carboxylic acid
CID 146455224
4-(bromomethyl)-3-(carboxymethyl)benzoic acid
CID 91883839
(2,3-diethylquinoxalin-6-yl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 40653046

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(bromomethyl)quinoxaline-6-carboxylic acid?
The IUPAC name of 2,3-bis(bromomethyl)quinoxaline-6-carboxylic acid (CID 118012642) is 2,3-bis(bromomethyl)quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2,3-bis(bromomethyl)quinoxaline-6-carboxylic acid?
The canonical SMILES for 2,3-bis(bromomethyl)quinoxaline-6-carboxylic acid is O=C(O)c1ccc2nc(CBr)c(CBr)nc2c1.
What is the InChIKey of 2,3-bis(bromomethyl)quinoxaline-6-carboxylic acid?
The InChIKey is QGKACHNDUYVGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Br2N2O2/c12-4-9-10(5-13)15-8-3-6(11(16)17)1-2-7(8)14-9/h1-3H,4-5H2,(H,16,17).
What are the key properties of 2,3-bis(bromomethyl)quinoxaline-6-carboxylic acid?
2,3-bis(bromomethyl)quinoxaline-6-carboxylic acid has a molecular weight of 360.01 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(bromomethyl)quinoxaline-6-carboxylic acid is sourced from PubChem (CID 118012642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).