ethyl 3-(7-bromo-3-chloroquinoxalin-2-yl)propanoate

C13H12BrClN2O2 — CID 175048880

IUPACethyl 3-(7-bromo-3-chloroquinoxalin-2-yl)propanoate
SMILESCCOC(=O)CCc1nc2cc(Br)ccc2nc1Cl
InChIInChI=1S/C13H12BrClN2O2/c1-2-19-12(18)6-5-10-13(15)17-9-4-3-8(14)7-11(9)16-10/h3-4,7H,2,5-6H2,1H3
InChIKeyMWBOAXCYSIZIGF-UHFFFAOYSA-N
MW343.61 g/mol
LogP3.54
Rot. Bonds4

About ethyl 3-(7-bromo-3-chloroquinoxalin-2-yl)propanoate

ethyl 3-(7-bromo-3-chloroquinoxalin-2-yl)propanoate (PubChem CID 175048880) has the molecular formula C13H12BrClN2O2 and a molecular weight of 343.61 g/mol. Its IUPAC name is ethyl 3-(7-bromo-3-chloroquinoxalin-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(7-bromo-3-chloroquinoxalin-2-yl)propanoate
PubChem CID175048880
Molecular FormulaC13H12BrClN2O2
Molecular Weight343.61 g/mol
Exact Mass341.98
IUPAC Nameethyl 3-(7-bromo-3-chloroquinoxalin-2-yl)propanoate
SMILESCCOC(=O)CCc1nc2cc(Br)ccc2nc1Cl
InChIInChI=1S/C13H12BrClN2O2/c1-2-19-12(18)6-5-10-13(15)17-9-4-3-8(14)7-11(9)16-10/h3-4,7H,2,5-6H2,1H3
InChIKeyMWBOAXCYSIZIGF-UHFFFAOYSA-N
XLogP3.54
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.61
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(4-bromo-2-methylphenyl)propanoate
CID 124705554
ethyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate
CID 131473835
ethyl 2-(5-bromo-2H-indazol-3-yl)acetate
CID 54553122
ethyl 2-[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]acetate
CID 60810829
ethyl 3-amino-3-(4-bromo-2-methylphenyl)propanoate
CID 4311402
ethyl (3R)-3-amino-3-(5-bromo-2-chlorophenyl)propanoate;hydrochloride
CID 171204005
ethyl 4-amino-4-(2,5-dibromophenyl)butanoate
CID 54927613
ethyl 4-[1-(5-bromo-2-hydroxyphenyl)propylamino]butanoate
CID 64580649
ethyl 2-[6-bromo-2-(trifluoromethyl)quinolin-3-yl]acetate
CID 177016242
ethyl 4-(5-bromo-2-chlorophenyl)but-3-enoate
CID 170797174
ethyl 3-(4-bromo-2-formylphenoxy)propanoate
CID 91656144
5-bromo-2-(4-ethoxy-4-oxobutanoyl)oxybenzoic acid
CID 54854349

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(7-bromo-3-chloroquinoxalin-2-yl)propanoate?
The IUPAC name of ethyl 3-(7-bromo-3-chloroquinoxalin-2-yl)propanoate (CID 175048880) is ethyl 3-(7-bromo-3-chloroquinoxalin-2-yl)propanoate.
What is the SMILES notation for ethyl 3-(7-bromo-3-chloroquinoxalin-2-yl)propanoate?
The canonical SMILES for ethyl 3-(7-bromo-3-chloroquinoxalin-2-yl)propanoate is CCOC(=O)CCc1nc2cc(Br)ccc2nc1Cl.
What is the InChIKey of ethyl 3-(7-bromo-3-chloroquinoxalin-2-yl)propanoate?
The InChIKey is MWBOAXCYSIZIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2O2/c1-2-19-12(18)6-5-10-13(15)17-9-4-3-8(14)7-11(9)16-10/h3-4,7H,2,5-6H2,1H3.
What are the key properties of ethyl 3-(7-bromo-3-chloroquinoxalin-2-yl)propanoate?
ethyl 3-(7-bromo-3-chloroquinoxalin-2-yl)propanoate has a molecular weight of 343.61 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(7-bromo-3-chloroquinoxalin-2-yl)propanoate is sourced from PubChem (CID 175048880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).