3-bromo-1-(6-chloro-2-ethylimidazo[4,5-b]quinoxalin-1-yl)propan-1-one

C14H12BrClN4O — CID 21436017

IUPAC3-bromo-1-(6-chloro-2-ethylimidazo[4,5-b]quinoxalin-1-yl)propan-1-one
SMILESCCc1nc2nc3cc(Cl)ccc3nc2n1C(=O)CCBr
InChIInChI=1S/C14H12BrClN4O/c1-2-11-19-13-14(20(11)12(21)5-6-15)18-9-4-3-8(16)7-10(9)17-13/h3-4,7H,2,5-6H2,1H3
InChIKeyAGFJOHAKUTUFAF-UHFFFAOYSA-N
MW367.63 g/mol
LogP3.62
Rot. Bonds3

About 3-bromo-1-(6-chloro-2-ethylimidazo[4,5-b]quinoxalin-1-yl)propan-1-one

3-bromo-1-(6-chloro-2-ethylimidazo[4,5-b]quinoxalin-1-yl)propan-1-one (PubChem CID 21436017) has the molecular formula C14H12BrClN4O and a molecular weight of 367.63 g/mol. Its IUPAC name is 3-bromo-1-(6-chloro-2-ethylimidazo[4,5-b]quinoxalin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-bromo-1-(6-chloro-2-ethylimidazo[4,5-b]quinoxalin-1-yl)propan-1-one
PubChem CID21436017
Molecular FormulaC14H12BrClN4O
Molecular Weight367.63 g/mol
Exact Mass365.99
IUPAC Name3-bromo-1-(6-chloro-2-ethylimidazo[4,5-b]quinoxalin-1-yl)propan-1-one
SMILESCCc1nc2nc3cc(Cl)ccc3nc2n1C(=O)CCBr
InChIInChI=1S/C14H12BrClN4O/c1-2-11-19-13-14(20(11)12(21)5-6-15)18-9-4-3-8(16)7-10(9)17-13/h3-4,7H,2,5-6H2,1H3
InChIKeyAGFJOHAKUTUFAF-UHFFFAOYSA-N
XLogP3.62
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.63
LogP ≤ 53.62
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 3-bromo-1-(6-chloro-2-ethylimidazo[4,5-b]quinoxalin-1-yl)propan-1-one?
The IUPAC name of 3-bromo-1-(6-chloro-2-ethylimidazo[4,5-b]quinoxalin-1-yl)propan-1-one (CID 21436017) is 3-bromo-1-(6-chloro-2-ethylimidazo[4,5-b]quinoxalin-1-yl)propan-1-one.
What is the SMILES notation for 3-bromo-1-(6-chloro-2-ethylimidazo[4,5-b]quinoxalin-1-yl)propan-1-one?
The canonical SMILES for 3-bromo-1-(6-chloro-2-ethylimidazo[4,5-b]quinoxalin-1-yl)propan-1-one is CCc1nc2nc3cc(Cl)ccc3nc2n1C(=O)CCBr.
What is the InChIKey of 3-bromo-1-(6-chloro-2-ethylimidazo[4,5-b]quinoxalin-1-yl)propan-1-one?
The InChIKey is AGFJOHAKUTUFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN4O/c1-2-11-19-13-14(20(11)12(21)5-6-15)18-9-4-3-8(16)7-10(9)17-13/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 3-bromo-1-(6-chloro-2-ethylimidazo[4,5-b]quinoxalin-1-yl)propan-1-one?
3-bromo-1-(6-chloro-2-ethylimidazo[4,5-b]quinoxalin-1-yl)propan-1-one has a molecular weight of 367.63 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(6-chloro-2-ethylimidazo[4,5-b]quinoxalin-1-yl)propan-1-one is sourced from PubChem (CID 21436017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).