methyl 3-(bromomethyl)-2-(4-chlorophenyl)quinoxaline-6-carboxylate

C17H12BrClN2O2 — CID 67985840

IUPACmethyl 3-(bromomethyl)-2-(4-chlorophenyl)quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c(CBr)nc2c1
InChIInChI=1S/C17H12BrClN2O2/c1-23-17(22)11-4-7-13-14(8-11)20-15(9-18)16(21-13)10-2-5-12(19)6-3-10/h2-8H,9H2,1H3
InChIKeySRZJWAZYXRPRLM-UHFFFAOYSA-N
MW391.65 g/mol
LogP4.63
Rot. Bonds3

About methyl 3-(bromomethyl)-2-(4-chlorophenyl)quinoxaline-6-carboxylate

methyl 3-(bromomethyl)-2-(4-chlorophenyl)quinoxaline-6-carboxylate (PubChem CID 67985840) has the molecular formula C17H12BrClN2O2 and a molecular weight of 391.65 g/mol. Its IUPAC name is methyl 3-(bromomethyl)-2-(4-chlorophenyl)quinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(bromomethyl)-2-(4-chlorophenyl)quinoxaline-6-carboxylate
PubChem CID67985840
Molecular FormulaC17H12BrClN2O2
Molecular Weight391.65 g/mol
Exact Mass389.98
IUPAC Namemethyl 3-(bromomethyl)-2-(4-chlorophenyl)quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c(CBr)nc2c1
InChIInChI=1S/C17H12BrClN2O2/c1-23-17(22)11-4-7-13-14(8-11)20-15(9-18)16(21-13)10-2-5-12(19)6-3-10/h2-8H,9H2,1H3
InChIKeySRZJWAZYXRPRLM-UHFFFAOYSA-N
XLogP4.63
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.65
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-chlorophenazine-2-carboxylate
CID 154715967
2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methanol;methyl 2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate
CID 157267531
methyl phenazine-2-carboxylate
CID 617185
methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
methyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 3008656
methyl 2-(4-fluorophenyl)-3-(propylamino)quinoxaline-6-carboxylate
CID 70664870
methyl 2,3-bis(3-fluorophenyl)quinoxaline-6-carboxylate
CID 5127751
methyl 2-(bromomethyl)quinoline-7-carboxylate
CID 168980645
methyl 2-chloroquinoxaline-6-carboxylate
CID 131395472
2,3-bis(bromomethyl)quinoxaline-6-carboxylic acid
CID 118012642
methyl 4-[6-[3-(4-ethoxycarbonylphenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]benzoate
CID 89469510
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
CID 23744689

Frequently Asked Questions

What is the IUPAC name of methyl 3-(bromomethyl)-2-(4-chlorophenyl)quinoxaline-6-carboxylate?
The IUPAC name of methyl 3-(bromomethyl)-2-(4-chlorophenyl)quinoxaline-6-carboxylate (CID 67985840) is methyl 3-(bromomethyl)-2-(4-chlorophenyl)quinoxaline-6-carboxylate.
What is the SMILES notation for methyl 3-(bromomethyl)-2-(4-chlorophenyl)quinoxaline-6-carboxylate?
The canonical SMILES for methyl 3-(bromomethyl)-2-(4-chlorophenyl)quinoxaline-6-carboxylate is COC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c(CBr)nc2c1.
What is the InChIKey of methyl 3-(bromomethyl)-2-(4-chlorophenyl)quinoxaline-6-carboxylate?
The InChIKey is SRZJWAZYXRPRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClN2O2/c1-23-17(22)11-4-7-13-14(8-11)20-15(9-18)16(21-13)10-2-5-12(19)6-3-10/h2-8H,9H2,1H3.
What are the key properties of methyl 3-(bromomethyl)-2-(4-chlorophenyl)quinoxaline-6-carboxylate?
methyl 3-(bromomethyl)-2-(4-chlorophenyl)quinoxaline-6-carboxylate has a molecular weight of 391.65 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(bromomethyl)-2-(4-chlorophenyl)quinoxaline-6-carboxylate is sourced from PubChem (CID 67985840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).