3,3-dimethyl-1-[(4-nitrophenyl)methyl]-4H-quinoxalin-2-one

C17H17N3O3 — CID 763761

IUPAC3,3-dimethyl-1-[(4-nitrophenyl)methyl]-4H-quinoxalin-2-one
SMILESCC1(C)Nc2ccccc2N(Cc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C17H17N3O3/c1-17(2)16(21)19(15-6-4-3-5-14(15)18-17)11-12-7-9-13(10-8-12)20(22)23/h3-10,18H,11H2,1-2H3
InChIKeyRVZPHRADTLXPLS-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.33
Rot. Bonds3

About 3,3-dimethyl-1-[(4-nitrophenyl)methyl]-4H-quinoxalin-2-one

3,3-dimethyl-1-[(4-nitrophenyl)methyl]-4H-quinoxalin-2-one (PubChem CID 763761) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(4-nitrophenyl)methyl]-4H-quinoxalin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[(4-nitrophenyl)methyl]-4H-quinoxalin-2-one
PubChem CID763761
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name3,3-dimethyl-1-[(4-nitrophenyl)methyl]-4H-quinoxalin-2-one
SMILESCC1(C)Nc2ccccc2N(Cc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C17H17N3O3/c1-17(2)16(21)19(15-6-4-3-5-14(15)18-17)11-12-7-9-13(10-8-12)20(22)23/h3-10,18H,11H2,1-2H3
InChIKeyRVZPHRADTLXPLS-UHFFFAOYSA-N
XLogP3.33
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-1-[(4-nitrophenyl)methyl]-4H-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

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(4-nitrophenyl)methyl]-4H-quinoxalin-2-one?
The IUPAC name of 3,3-dimethyl-1-[(4-nitrophenyl)methyl]-4H-quinoxalin-2-one (CID 763761) is 3,3-dimethyl-1-[(4-nitrophenyl)methyl]-4H-quinoxalin-2-one.
What is the SMILES notation for 3,3-dimethyl-1-[(4-nitrophenyl)methyl]-4H-quinoxalin-2-one?
The canonical SMILES for 3,3-dimethyl-1-[(4-nitrophenyl)methyl]-4H-quinoxalin-2-one is CC1(C)Nc2ccccc2N(Cc2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 3,3-dimethyl-1-[(4-nitrophenyl)methyl]-4H-quinoxalin-2-one?
The InChIKey is RVZPHRADTLXPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-17(2)16(21)19(15-6-4-3-5-14(15)18-17)11-12-7-9-13(10-8-12)20(22)23/h3-10,18H,11H2,1-2H3.
What are the key properties of 3,3-dimethyl-1-[(4-nitrophenyl)methyl]-4H-quinoxalin-2-one?
3,3-dimethyl-1-[(4-nitrophenyl)methyl]-4H-quinoxalin-2-one has a molecular weight of 311.34 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(4-nitrophenyl)methyl]-4H-quinoxalin-2-one is sourced from PubChem (CID 763761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).