3,3-dimethyl-4-[2-[(2-nitro-3-pyridinyl)oxy]propanoyl]-1H-quinoxalin-2-one

C18H18N4O5 — CID 42893069

IUPAC3,3-dimethyl-4-[2-[(2-nitro-3-pyridinyl)oxy]propanoyl]-1H-quinoxalin-2-one
SMILESCC(Oc1cccnc1[N+](=O)[O-])C(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C18H18N4O5/c1-11(27-14-9-6-10-19-15(14)22(25)26)16(23)21-13-8-5-4-7-12(13)20-17(24)18(21,2)3/h4-11H,1-3H3,(H,20,24)
InChIKeyOEAQSDGSPUQQIZ-UHFFFAOYSA-N
MW370.37 g/mol
LogP2.52
Rot. Bonds4

About 3,3-dimethyl-4-[2-[(2-nitro-3-pyridinyl)oxy]propanoyl]-1H-quinoxalin-2-one

3,3-dimethyl-4-[2-[(2-nitro-3-pyridinyl)oxy]propanoyl]-1H-quinoxalin-2-one (PubChem CID 42893069) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is 3,3-dimethyl-4-[2-[(2-nitro-3-pyridinyl)oxy]propanoyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-[2-[(2-nitro-3-pyridinyl)oxy]propanoyl]-1H-quinoxalin-2-one
PubChem CID42893069
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC Name3,3-dimethyl-4-[2-[(2-nitro-3-pyridinyl)oxy]propanoyl]-1H-quinoxalin-2-one
SMILESCC(Oc1cccnc1[N+](=O)[O-])C(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C18H18N4O5/c1-11(27-14-9-6-10-19-15(14)22(25)26)16(23)21-13-8-5-4-7-12(13)20-17(24)18(21,2)3/h4-11H,1-3H3,(H,20,24)
InChIKeyOEAQSDGSPUQQIZ-UHFFFAOYSA-N
XLogP2.52
TPSA114.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3,3-dimethyl-4-[2-[(2-nitro-3-pyridinyl)oxy]propanoyl]-1H-quinoxalin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540553
[(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(2-propan-2-ylphenoxy)acetate
CID 8938662
4-[2-[(3-chloro-2-pyridinyl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 24601973
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one
CID 42915347
[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8735853
2-[(2-nitro-3-pyridinyl)oxy]-N-phenylpropanamide
CID 18077545
methyl (2-nitro-3-pyridinyl) carbonate
CID 45116378
(3R)-3-[(2-nitro-3-pyridinyl)oxy]butanoic acid
CID 103547811
[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 8938079
[(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (2R)-2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 26007171
3,3-dimethyl-4-[(2S)-2-(4-methylpiperazin-1-yl)propanoyl]-1H-quinoxalin-2-one
CID 9250092
(2R)-1-(1-adamantyl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one
CID 41038632

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[2-[(2-nitro-3-pyridinyl)oxy]propanoyl]-1H-quinoxalin-2-one?
The IUPAC name of 3,3-dimethyl-4-[2-[(2-nitro-3-pyridinyl)oxy]propanoyl]-1H-quinoxalin-2-one (CID 42893069) is 3,3-dimethyl-4-[2-[(2-nitro-3-pyridinyl)oxy]propanoyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3,3-dimethyl-4-[2-[(2-nitro-3-pyridinyl)oxy]propanoyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3,3-dimethyl-4-[2-[(2-nitro-3-pyridinyl)oxy]propanoyl]-1H-quinoxalin-2-one is CC(Oc1cccnc1[N+](=O)[O-])C(=O)N1c2ccccc2NC(=O)C1(C)C.
What is the InChIKey of 3,3-dimethyl-4-[2-[(2-nitro-3-pyridinyl)oxy]propanoyl]-1H-quinoxalin-2-one?
The InChIKey is OEAQSDGSPUQQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5/c1-11(27-14-9-6-10-19-15(14)22(25)26)16(23)21-13-8-5-4-7-12(13)20-17(24)18(21,2)3/h4-11H,1-3H3,(H,20,24).
What are the key properties of 3,3-dimethyl-4-[2-[(2-nitro-3-pyridinyl)oxy]propanoyl]-1H-quinoxalin-2-one?
3,3-dimethyl-4-[2-[(2-nitro-3-pyridinyl)oxy]propanoyl]-1H-quinoxalin-2-one has a molecular weight of 370.37 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[2-[(2-nitro-3-pyridinyl)oxy]propanoyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 42893069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).