1-methoxypropan-2-yl 2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate

C15H14ClN3O3 — CID 22695986

IUPAC1-methoxypropan-2-yl 2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate
SMILESCOCC(C)OC(=O)C(C#N)c1nc2ccccc2nc1Cl
InChIInChI=1S/C15H14ClN3O3/c1-9(8-21-2)22-15(20)10(7-17)13-14(16)19-12-6-4-3-5-11(12)18-13/h3-6,9-10H,8H2,1-2H3
InChIKeyDYISXYHGGZUTHI-UHFFFAOYSA-N
MW319.75 g/mol
LogP2.47
Rot. Bonds5

About 1-methoxypropan-2-yl 2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate

1-methoxypropan-2-yl 2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate (PubChem CID 22695986) has the molecular formula C15H14ClN3O3 and a molecular weight of 319.75 g/mol. Its IUPAC name is 1-methoxypropan-2-yl 2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate.

Molecular Properties

Compound Name1-methoxypropan-2-yl 2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate
PubChem CID22695986
Molecular FormulaC15H14ClN3O3
Molecular Weight319.75 g/mol
Exact Mass319.07
IUPAC Name1-methoxypropan-2-yl 2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate
SMILESCOCC(C)OC(=O)C(C#N)c1nc2ccccc2nc1Cl
InChIInChI=1S/C15H14ClN3O3/c1-9(8-21-2)22-15(20)10(7-17)13-14(16)19-12-6-4-3-5-11(12)18-13/h3-6,9-10H,8H2,1-2H3
InChIKeyDYISXYHGGZUTHI-UHFFFAOYSA-N
XLogP2.47
TPSA85.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-methoxypropan-2-yl] (2R)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate
CID 7463428
2-methylpropyl (2S)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate
CID 7463424
pentyl (2R)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate
CID 7463399
[(2R)-1-methoxypropan-2-yl] (2R)-2-cyano-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]acetate
CID 41032850
[(2R)-1-methoxypropan-2-yl] (2S)-2-cyano-2-[3-[(3S)-3-methylpiperidin-1-yl]quinoxalin-2-yl]acetate
CID 98344839
ethyl 1-[3-[1-cyano-2-(1-methoxypropan-2-yloxy)-2-oxoethyl]quinoxalin-2-yl]piperidine-3-carboxylate
CID 660411
[(2R)-1-methoxypropan-2-yl] (2R)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate
CID 40995250
methyl (2S)-2-cyano-2-[3-(2-methylpropylamino)quinoxalin-2-yl]acetate
CID 41195509
ethyl 2-[3-[bis(2-methylpropyl)amino]quinoxalin-2-yl]-2-cyanoacetate
CID 23959481
2-(3-chloroquinoxalin-2-yl)-2-cyano-N-(pyridin-3-ylmethyl)acetamide
CID 71561169
2-methoxyethyl 2-[3-[bis(prop-2-enyl)amino]quinoxalin-2-yl]-2-cyanoacetate
CID 660819
1-methoxypropan-2-yl 4-aminoquinoline-2-carboxylate
CID 115485979

Frequently Asked Questions

What is the IUPAC name of 1-methoxypropan-2-yl 2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate?
The IUPAC name of 1-methoxypropan-2-yl 2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate (CID 22695986) is 1-methoxypropan-2-yl 2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate.
What is the SMILES notation for 1-methoxypropan-2-yl 2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate?
The canonical SMILES for 1-methoxypropan-2-yl 2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate is COCC(C)OC(=O)C(C#N)c1nc2ccccc2nc1Cl.
What is the InChIKey of 1-methoxypropan-2-yl 2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate?
The InChIKey is DYISXYHGGZUTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O3/c1-9(8-21-2)22-15(20)10(7-17)13-14(16)19-12-6-4-3-5-11(12)18-13/h3-6,9-10H,8H2,1-2H3.
What are the key properties of 1-methoxypropan-2-yl 2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate?
1-methoxypropan-2-yl 2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate has a molecular weight of 319.75 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropan-2-yl 2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate is sourced from PubChem (CID 22695986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).