ethyl 3-chloroquinoxaline-2-carboxylate;ethyl 3-methoxyquinoxaline-2-carboxylate;3-methoxyquinoxaline-2-carbaldehyde

C33H29ClN6O7 — CID 158776977

IUPACethyl 3-chloroquinoxaline-2-carboxylate;ethyl 3-methoxyquinoxaline-2-carboxylate;3-methoxyquinoxaline-2-carbaldehyde
SMILESCCOC(=O)c1nc2ccccc2nc1Cl.CCOC(=O)c1nc2ccccc2nc1OC.COc1nc2ccccc2nc1C=O
InChIInChI=1S/C12H12N2O3.C11H9ClN2O2.C10H8N2O2/c1-3-17-12(15)10-11(16-2)14-9-7-5-4-6-8(9)13-10;1-2-16-11(15)9-10(12)14-8-6-4-3-5-7(8)13-9;1-14-10-9(6-13)11-7-4-2-3-5-8(7)12-10/h4-7H,3H2,1-2H3;3-6H,2H2,1H3;2-6H,1H3
InChIKeyIQOXUMLVPXBVFB-UHFFFAOYSA-N
MW657.08 g/mol
LogP5.73
Rot. Bonds7

About ethyl 3-chloroquinoxaline-2-carboxylate;ethyl 3-methoxyquinoxaline-2-carboxylate;3-methoxyquinoxaline-2-carbaldehyde

ethyl 3-chloroquinoxaline-2-carboxylate;ethyl 3-methoxyquinoxaline-2-carboxylate;3-methoxyquinoxaline-2-carbaldehyde (PubChem CID 158776977) has the molecular formula C33H29ClN6O7 and a molecular weight of 657.08 g/mol. Its IUPAC name is ethyl 3-chloroquinoxaline-2-carboxylate;ethyl 3-methoxyquinoxaline-2-carboxylate;3-methoxyquinoxaline-2-carbaldehyde.

Molecular Properties

Compound Nameethyl 3-chloroquinoxaline-2-carboxylate;ethyl 3-methoxyquinoxaline-2-carboxylate;3-methoxyquinoxaline-2-carbaldehyde
PubChem CID158776977
Molecular FormulaC33H29ClN6O7
Molecular Weight657.08 g/mol
Exact Mass656.18
IUPAC Nameethyl 3-chloroquinoxaline-2-carboxylate;ethyl 3-methoxyquinoxaline-2-carboxylate;3-methoxyquinoxaline-2-carbaldehyde
SMILESCCOC(=O)c1nc2ccccc2nc1Cl.CCOC(=O)c1nc2ccccc2nc1OC.COc1nc2ccccc2nc1C=O
InChIInChI=1S/C12H12N2O3.C11H9ClN2O2.C10H8N2O2/c1-3-17-12(15)10-11(16-2)14-9-7-5-4-6-8(9)13-10;1-2-16-11(15)9-10(12)14-8-6-4-3-5-7(8)13-9;1-14-10-9(6-13)11-7-4-2-3-5-8(7)12-10/h4-7H,3H2,1-2H3;3-6H,2H2,1H3;2-6H,1H3
InChIKeyIQOXUMLVPXBVFB-UHFFFAOYSA-N
XLogP5.73
TPSA165.47 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500657.08
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

ethyl 3-(4,6-dimethylpyrimidin-2-yl)oxyquinoxaline-2-carboxylate
CID 134114694
diethyl 4-chloroquinoline-2,3-dicarboxylate
CID 169101735
ethyl 3-[2-(2-methoxyphenyl)ethynyl]quinoxaline-2-carboxylate
CID 134131568
ethyl 3-(4-methoxybenzoyl)quinoline-2-carboxylate
CID 176908691
ethyl 5-benzoyl-2,6-dimethoxypyrimidine-4-carboxylate
CID 102390664
ethyl (2S)-2-[3-[(E)-2-(4-methoxyphenyl)ethenyl]quinoxalin-2-yl]oxy-2-phenylacetate
CID 124551509
ethyl 3,4-difluoroquinoline-2-carboxylate
CID 175398160
ethyl 3-[4-(4-methoxyphenyl)piperazin-1-yl]quinoxaline-2-carboxylate
CID 50765029
ethyl 3-chloro-6-methoxypyridine-2-carboxylate
CID 46311313
benzene-1,2-diamine;ethyl 3-ethylquinoxaline-2-carboxylate;ethyl (E)-3-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]pent-2-enoate;3-ethylquinoxaline-2-carbaldehyde
CID 157131380
ethyl 3,5-dichloropyrazine-2-carboxylate
CID 53419466
ethyl 3-chloro-5-methylpyrazine-2-carboxylate
CID 131280462

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloroquinoxaline-2-carboxylate;ethyl 3-methoxyquinoxaline-2-carboxylate;3-methoxyquinoxaline-2-carbaldehyde?
The IUPAC name of ethyl 3-chloroquinoxaline-2-carboxylate;ethyl 3-methoxyquinoxaline-2-carboxylate;3-methoxyquinoxaline-2-carbaldehyde (CID 158776977) is ethyl 3-chloroquinoxaline-2-carboxylate;ethyl 3-methoxyquinoxaline-2-carboxylate;3-methoxyquinoxaline-2-carbaldehyde.
What is the SMILES notation for ethyl 3-chloroquinoxaline-2-carboxylate;ethyl 3-methoxyquinoxaline-2-carboxylate;3-methoxyquinoxaline-2-carbaldehyde?
The canonical SMILES for ethyl 3-chloroquinoxaline-2-carboxylate;ethyl 3-methoxyquinoxaline-2-carboxylate;3-methoxyquinoxaline-2-carbaldehyde is CCOC(=O)c1nc2ccccc2nc1Cl.CCOC(=O)c1nc2ccccc2nc1OC.COc1nc2ccccc2nc1C=O.
What is the InChIKey of ethyl 3-chloroquinoxaline-2-carboxylate;ethyl 3-methoxyquinoxaline-2-carboxylate;3-methoxyquinoxaline-2-carbaldehyde?
The InChIKey is IQOXUMLVPXBVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3.C11H9ClN2O2.C10H8N2O2/c1-3-17-12(15)10-11(16-2)14-9-7-5-4-6-8(9)13-10;1-2-16-11(15)9-10(12)14-8-6-4-3-5-7(8)13-9;1-14-10-9(6-13)11-7-4-2-3-5-8(7)12-10/h4-7H,3H2,1-2H3;3-6H,2H2,1H3;2-6H,1H3.
What are the key properties of ethyl 3-chloroquinoxaline-2-carboxylate;ethyl 3-methoxyquinoxaline-2-carboxylate;3-methoxyquinoxaline-2-carbaldehyde?
ethyl 3-chloroquinoxaline-2-carboxylate;ethyl 3-methoxyquinoxaline-2-carboxylate;3-methoxyquinoxaline-2-carbaldehyde has a molecular weight of 657.08 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloroquinoxaline-2-carboxylate;ethyl 3-methoxyquinoxaline-2-carboxylate;3-methoxyquinoxaline-2-carbaldehyde is sourced from PubChem (CID 158776977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).