3-(2-hydroxy-3,3-dimethylbut-1-enyl)-1H-quinoxalin-2-one

C14H16N2O2 — CID 702935

IUPAC3-(2-hydroxy-3,3-dimethylbut-1-enyl)-1H-quinoxalin-2-one
SMILESCC(C)(C)C(O)=Cc1nc2ccccc2[nH]c1=O
InChIInChI=1S/C14H16N2O2/c1-14(2,3)12(17)8-11-13(18)16-10-7-5-4-6-9(10)15-11/h4-8,17H,1-3H3,(H,16,18)
InChIKeyNJRLTELYDXFPPE-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.87
Rot. Bonds1

About 3-(2-hydroxy-3,3-dimethylbut-1-enyl)-1H-quinoxalin-2-one

3-(2-hydroxy-3,3-dimethylbut-1-enyl)-1H-quinoxalin-2-one (PubChem CID 702935) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-(2-hydroxy-3,3-dimethylbut-1-enyl)-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-(2-hydroxy-3,3-dimethylbut-1-enyl)-1H-quinoxalin-2-one
PubChem CID702935
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name3-(2-hydroxy-3,3-dimethylbut-1-enyl)-1H-quinoxalin-2-one
SMILESCC(C)(C)C(O)=Cc1nc2ccccc2[nH]c1=O
InChIInChI=1S/C14H16N2O2/c1-14(2,3)12(17)8-11-13(18)16-10-7-5-4-6-9(10)15-11/h4-8,17H,1-3H3,(H,16,18)
InChIKeyNJRLTELYDXFPPE-UHFFFAOYSA-N
XLogP2.87
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-2-hydroxy-2-(4-hydroxyphenyl)ethenyl]-1H-quinoxalin-2-one
CID 135713003
3-[(E)-hydroxyiminomethyl]-1H-quinoxalin-2-one
CID 137037919
(Z)-3-(3-oxo-4H-quinoxalin-2-yl)prop-2-enoic acid
CID 2554781
3-[(Z)-2-hydroxy-2-naphthalen-2-ylethenyl]-1H-quinoxalin-2-one
CID 135612995
tert-butyl N-[2-[(Z)-1-hydroxy-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]phenyl]carbamate
CID 162670501
3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1H-quinoxalin-2-one
CID 135623432
3-[(phenylhydrazinylidene)methyl]-1H-quinoxalin-2-one
CID 137201303
3-[2-(4-fluorophenyl)ethenyl]-1H-quinoxalin-2-one
CID 2975704
3-[2-[4-(dimethylamino)phenyl]ethenyl]-1H-quinoxalin-2-one
CID 91083494
3-[(E)-2-(2-fluorophenyl)ethenyl]-1H-quinoxalin-2-one
CID 7150501
3,4,5-trihydroxy-N-[3-[(E)-1-hydroxy-2-(3-oxo-4H-quinoxalin-2-yl)ethenyl]phenyl]benzamide
CID 135541452
2-[2-(1H-benzimidazol-2-yl)propan-2-yl]-1H-benzimidazole
CID 66628016

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-3,3-dimethylbut-1-enyl)-1H-quinoxalin-2-one?
The IUPAC name of 3-(2-hydroxy-3,3-dimethylbut-1-enyl)-1H-quinoxalin-2-one (CID 702935) is 3-(2-hydroxy-3,3-dimethylbut-1-enyl)-1H-quinoxalin-2-one.
What is the SMILES notation for 3-(2-hydroxy-3,3-dimethylbut-1-enyl)-1H-quinoxalin-2-one?
The canonical SMILES for 3-(2-hydroxy-3,3-dimethylbut-1-enyl)-1H-quinoxalin-2-one is CC(C)(C)C(O)=Cc1nc2ccccc2[nH]c1=O.
What is the InChIKey of 3-(2-hydroxy-3,3-dimethylbut-1-enyl)-1H-quinoxalin-2-one?
The InChIKey is NJRLTELYDXFPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-14(2,3)12(17)8-11-13(18)16-10-7-5-4-6-9(10)15-11/h4-8,17H,1-3H3,(H,16,18).
What are the key properties of 3-(2-hydroxy-3,3-dimethylbut-1-enyl)-1H-quinoxalin-2-one?
3-(2-hydroxy-3,3-dimethylbut-1-enyl)-1H-quinoxalin-2-one has a molecular weight of 244.29 g/mol, XLogP of 2.87, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-3,3-dimethylbut-1-enyl)-1H-quinoxalin-2-one is sourced from PubChem (CID 702935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).