2-(bromomethyl)-3,6,7-trimethoxyquinoxaline

C12H13BrN2O3 — CID 23349316

IUPAC2-(bromomethyl)-3,6,7-trimethoxyquinoxaline
SMILESCOc1cc2nc(CBr)c(OC)nc2cc1OC
InChIInChI=1S/C12H13BrN2O3/c1-16-10-4-7-8(5-11(10)17-2)15-12(18-3)9(6-13)14-7/h4-5H,6H2,1-3H3
InChIKeyMOTRNNWYAOBARW-UHFFFAOYSA-N
MW313.15 g/mol
LogP2.55
Rot. Bonds4

About 2-(bromomethyl)-3,6,7-trimethoxyquinoxaline

2-(bromomethyl)-3,6,7-trimethoxyquinoxaline (PubChem CID 23349316) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is 2-(bromomethyl)-3,6,7-trimethoxyquinoxaline.

Molecular Properties

Compound Name2-(bromomethyl)-3,6,7-trimethoxyquinoxaline
PubChem CID23349316
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name2-(bromomethyl)-3,6,7-trimethoxyquinoxaline
SMILESCOc1cc2nc(CBr)c(OC)nc2cc1OC
InChIInChI=1S/C12H13BrN2O3/c1-16-10-4-7-8(5-11(10)17-2)15-12(18-3)9(6-13)14-7/h4-5H,6H2,1-3H3
InChIKeyMOTRNNWYAOBARW-UHFFFAOYSA-N
XLogP2.55
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3,6,7-trimethoxyquinoxaline?
The IUPAC name of 2-(bromomethyl)-3,6,7-trimethoxyquinoxaline (CID 23349316) is 2-(bromomethyl)-3,6,7-trimethoxyquinoxaline.
What is the SMILES notation for 2-(bromomethyl)-3,6,7-trimethoxyquinoxaline?
The canonical SMILES for 2-(bromomethyl)-3,6,7-trimethoxyquinoxaline is COc1cc2nc(CBr)c(OC)nc2cc1OC.
What is the InChIKey of 2-(bromomethyl)-3,6,7-trimethoxyquinoxaline?
The InChIKey is MOTRNNWYAOBARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c1-16-10-4-7-8(5-11(10)17-2)15-12(18-3)9(6-13)14-7/h4-5H,6H2,1-3H3.
What are the key properties of 2-(bromomethyl)-3,6,7-trimethoxyquinoxaline?
2-(bromomethyl)-3,6,7-trimethoxyquinoxaline has a molecular weight of 313.15 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3,6,7-trimethoxyquinoxaline is sourced from PubChem (CID 23349316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).