(1S,2aR)-1,2a,4-trimethyl-3-oxo-2H-azeto[1,2-a]quinoxaline-1-carbonitrile

C14H15N3O — CID 124861072

IUPAC(1S,2aR)-1,2a,4-trimethyl-3-oxo-2H-azeto[1,2-a]quinoxaline-1-carbonitrile
SMILESCN1C(=O)[C@@]2(C)C[C@@](C)(C#N)N2c2ccccc21
InChIInChI=1S/C14H15N3O/c1-13(9-15)8-14(2)12(18)16(3)10-6-4-5-7-11(10)17(13)14/h4-7H,8H2,1-3H3/t13-,14+/m0/s1
InChIKeyFXIHRMMKOYBUIQ-UONOGXRCSA-N
MW241.29 g/mol
LogP1.91
Rot. Bonds

About (1S,2aR)-1,2a,4-trimethyl-3-oxo-2H-azeto[1,2-a]quinoxaline-1-carbonitrile

(1S,2aR)-1,2a,4-trimethyl-3-oxo-2H-azeto[1,2-a]quinoxaline-1-carbonitrile (PubChem CID 124861072) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is (1S,2aR)-1,2a,4-trimethyl-3-oxo-2H-azeto[1,2-a]quinoxaline-1-carbonitrile.

Molecular Properties

Compound Name(1S,2aR)-1,2a,4-trimethyl-3-oxo-2H-azeto[1,2-a]quinoxaline-1-carbonitrile
PubChem CID124861072
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC Name(1S,2aR)-1,2a,4-trimethyl-3-oxo-2H-azeto[1,2-a]quinoxaline-1-carbonitrile
SMILESCN1C(=O)[C@@]2(C)C[C@@](C)(C#N)N2c2ccccc21
InChIInChI=1S/C14H15N3O/c1-13(9-15)8-14(2)12(18)16(3)10-6-4-5-7-11(10)17(13)14/h4-7H,8H2,1-3H3/t13-,14+/m0/s1
InChIKeyFXIHRMMKOYBUIQ-UONOGXRCSA-N
XLogP1.91
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2aR)-1,2a,4-trimethyl-3-oxo-2H-azeto[1,2-a]quinoxaline-1-carbonitrile?
The IUPAC name of (1S,2aR)-1,2a,4-trimethyl-3-oxo-2H-azeto[1,2-a]quinoxaline-1-carbonitrile (CID 124861072) is (1S,2aR)-1,2a,4-trimethyl-3-oxo-2H-azeto[1,2-a]quinoxaline-1-carbonitrile.
What is the SMILES notation for (1S,2aR)-1,2a,4-trimethyl-3-oxo-2H-azeto[1,2-a]quinoxaline-1-carbonitrile?
The canonical SMILES for (1S,2aR)-1,2a,4-trimethyl-3-oxo-2H-azeto[1,2-a]quinoxaline-1-carbonitrile is CN1C(=O)[C@@]2(C)C[C@@](C)(C#N)N2c2ccccc21.
What is the InChIKey of (1S,2aR)-1,2a,4-trimethyl-3-oxo-2H-azeto[1,2-a]quinoxaline-1-carbonitrile?
The InChIKey is FXIHRMMKOYBUIQ-UONOGXRCSA-N. The full InChI is InChI=1S/C14H15N3O/c1-13(9-15)8-14(2)12(18)16(3)10-6-4-5-7-11(10)17(13)14/h4-7H,8H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of (1S,2aR)-1,2a,4-trimethyl-3-oxo-2H-azeto[1,2-a]quinoxaline-1-carbonitrile?
(1S,2aR)-1,2a,4-trimethyl-3-oxo-2H-azeto[1,2-a]quinoxaline-1-carbonitrile has a molecular weight of 241.29 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2aR)-1,2a,4-trimethyl-3-oxo-2H-azeto[1,2-a]quinoxaline-1-carbonitrile is sourced from PubChem (CID 124861072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).