(1-cyano-2-methylpropyl) quinoxaline-6-carboxylate

C14H13N3O2 — CID 75450836

IUPAC(1-cyano-2-methylpropyl) quinoxaline-6-carboxylate
SMILESCC(C)C(C#N)OC(=O)c1ccc2nccnc2c1
InChIInChI=1S/C14H13N3O2/c1-9(2)13(8-15)19-14(18)10-3-4-11-12(7-10)17-6-5-16-11/h3-7,9,13H,1-2H3
InChIKeyMNMOLGWJOWZTCT-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.33
Rot. Bonds3

About (1-cyano-2-methylpropyl) quinoxaline-6-carboxylate

(1-cyano-2-methylpropyl) quinoxaline-6-carboxylate (PubChem CID 75450836) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is (1-cyano-2-methylpropyl) quinoxaline-6-carboxylate.

Molecular Properties

Compound Name(1-cyano-2-methylpropyl) quinoxaline-6-carboxylate
PubChem CID75450836
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name(1-cyano-2-methylpropyl) quinoxaline-6-carboxylate
SMILESCC(C)C(C#N)OC(=O)c1ccc2nccnc2c1
InChIInChI=1S/C14H13N3O2/c1-9(2)13(8-15)19-14(18)10-3-4-11-12(7-10)17-6-5-16-11/h3-7,9,13H,1-2H3
InChIKeyMNMOLGWJOWZTCT-UHFFFAOYSA-N
XLogP2.33
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-cyano-2-methylpropyl) quinoxaline-6-carboxylate?
The IUPAC name of (1-cyano-2-methylpropyl) quinoxaline-6-carboxylate (CID 75450836) is (1-cyano-2-methylpropyl) quinoxaline-6-carboxylate.
What is the SMILES notation for (1-cyano-2-methylpropyl) quinoxaline-6-carboxylate?
The canonical SMILES for (1-cyano-2-methylpropyl) quinoxaline-6-carboxylate is CC(C)C(C#N)OC(=O)c1ccc2nccnc2c1.
What is the InChIKey of (1-cyano-2-methylpropyl) quinoxaline-6-carboxylate?
The InChIKey is MNMOLGWJOWZTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-9(2)13(8-15)19-14(18)10-3-4-11-12(7-10)17-6-5-16-11/h3-7,9,13H,1-2H3.
What are the key properties of (1-cyano-2-methylpropyl) quinoxaline-6-carboxylate?
(1-cyano-2-methylpropyl) quinoxaline-6-carboxylate has a molecular weight of 255.28 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyano-2-methylpropyl) quinoxaline-6-carboxylate is sourced from PubChem (CID 75450836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).