5-(2-bromoethyl)-7-fluoro-2,3-dimethoxyquinoxaline

C12H12BrFN2O2 — CID 174421043

IUPAC5-(2-bromoethyl)-7-fluoro-2,3-dimethoxyquinoxaline
SMILESCOc1nc2cc(F)cc(CCBr)c2nc1OC
InChIInChI=1S/C12H12BrFN2O2/c1-17-11-12(18-2)16-10-7(3-4-13)5-8(14)6-9(10)15-11/h5-6H,3-4H2,1-2H3
InChIKeyKRXBHKBVSQRRKY-UHFFFAOYSA-N
MW315.14 g/mol
LogP2.72
Rot. Bonds4

About 5-(2-bromoethyl)-7-fluoro-2,3-dimethoxyquinoxaline

5-(2-bromoethyl)-7-fluoro-2,3-dimethoxyquinoxaline (PubChem CID 174421043) has the molecular formula C12H12BrFN2O2 and a molecular weight of 315.14 g/mol. Its IUPAC name is 5-(2-bromoethyl)-7-fluoro-2,3-dimethoxyquinoxaline.

Molecular Properties

Compound Name5-(2-bromoethyl)-7-fluoro-2,3-dimethoxyquinoxaline
PubChem CID174421043
Molecular FormulaC12H12BrFN2O2
Molecular Weight315.14 g/mol
Exact Mass314.01
IUPAC Name5-(2-bromoethyl)-7-fluoro-2,3-dimethoxyquinoxaline
SMILESCOc1nc2cc(F)cc(CCBr)c2nc1OC
InChIInChI=1S/C12H12BrFN2O2/c1-17-11-12(18-2)16-10-7(3-4-13)5-8(14)6-9(10)15-11/h5-6H,3-4H2,1-2H3
InChIKeyKRXBHKBVSQRRKY-UHFFFAOYSA-N
XLogP2.72
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.14
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-(2-bromoethyl)-7-fluoro-2,3-dimethoxyquinoxaline?
The IUPAC name of 5-(2-bromoethyl)-7-fluoro-2,3-dimethoxyquinoxaline (CID 174421043) is 5-(2-bromoethyl)-7-fluoro-2,3-dimethoxyquinoxaline.
What is the SMILES notation for 5-(2-bromoethyl)-7-fluoro-2,3-dimethoxyquinoxaline?
The canonical SMILES for 5-(2-bromoethyl)-7-fluoro-2,3-dimethoxyquinoxaline is COc1nc2cc(F)cc(CCBr)c2nc1OC.
What is the InChIKey of 5-(2-bromoethyl)-7-fluoro-2,3-dimethoxyquinoxaline?
The InChIKey is KRXBHKBVSQRRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O2/c1-17-11-12(18-2)16-10-7(3-4-13)5-8(14)6-9(10)15-11/h5-6H,3-4H2,1-2H3.
What are the key properties of 5-(2-bromoethyl)-7-fluoro-2,3-dimethoxyquinoxaline?
5-(2-bromoethyl)-7-fluoro-2,3-dimethoxyquinoxaline has a molecular weight of 315.14 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoethyl)-7-fluoro-2,3-dimethoxyquinoxaline is sourced from PubChem (CID 174421043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).