4-methyl-1-(2-methylpropyl)-2-oxo-3H-quinoxaline-6-carbonitrile

C14H17N3O — CID 117007198

IUPAC4-methyl-1-(2-methylpropyl)-2-oxo-3H-quinoxaline-6-carbonitrile
SMILESCC(C)CN1C(=O)CN(C)c2cc(C#N)ccc21
InChIInChI=1S/C14H17N3O/c1-10(2)8-17-12-5-4-11(7-15)6-13(12)16(3)9-14(17)18/h4-6,10H,8-9H2,1-3H3
InChIKeyAAXVFLZMAGNPOX-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.00
Rot. Bonds2

About 4-methyl-1-(2-methylpropyl)-2-oxo-3H-quinoxaline-6-carbonitrile

4-methyl-1-(2-methylpropyl)-2-oxo-3H-quinoxaline-6-carbonitrile (PubChem CID 117007198) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 4-methyl-1-(2-methylpropyl)-2-oxo-3H-quinoxaline-6-carbonitrile.

Molecular Properties

Compound Name4-methyl-1-(2-methylpropyl)-2-oxo-3H-quinoxaline-6-carbonitrile
PubChem CID117007198
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name4-methyl-1-(2-methylpropyl)-2-oxo-3H-quinoxaline-6-carbonitrile
SMILESCC(C)CN1C(=O)CN(C)c2cc(C#N)ccc21
InChIInChI=1S/C14H17N3O/c1-10(2)8-17-12-5-4-11(7-15)6-13(12)16(3)9-14(17)18/h4-6,10H,8-9H2,1-3H3
InChIKeyAAXVFLZMAGNPOX-UHFFFAOYSA-N
XLogP2.00
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2-methylpropyl)-2-oxo-3H-quinoxaline-6-carbonitrile?
The IUPAC name of 4-methyl-1-(2-methylpropyl)-2-oxo-3H-quinoxaline-6-carbonitrile (CID 117007198) is 4-methyl-1-(2-methylpropyl)-2-oxo-3H-quinoxaline-6-carbonitrile.
What is the SMILES notation for 4-methyl-1-(2-methylpropyl)-2-oxo-3H-quinoxaline-6-carbonitrile?
The canonical SMILES for 4-methyl-1-(2-methylpropyl)-2-oxo-3H-quinoxaline-6-carbonitrile is CC(C)CN1C(=O)CN(C)c2cc(C#N)ccc21.
What is the InChIKey of 4-methyl-1-(2-methylpropyl)-2-oxo-3H-quinoxaline-6-carbonitrile?
The InChIKey is AAXVFLZMAGNPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-10(2)8-17-12-5-4-11(7-15)6-13(12)16(3)9-14(17)18/h4-6,10H,8-9H2,1-3H3.
What are the key properties of 4-methyl-1-(2-methylpropyl)-2-oxo-3H-quinoxaline-6-carbonitrile?
4-methyl-1-(2-methylpropyl)-2-oxo-3H-quinoxaline-6-carbonitrile has a molecular weight of 243.31 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2-methylpropyl)-2-oxo-3H-quinoxaline-6-carbonitrile is sourced from PubChem (CID 117007198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).