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'}

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Related Compounds

2-[3,4-dihydro-1(2H)-quinolinyl]-N-(2-nitrophenyl)acetamide
CID 3512309
4-Benzyl-1,3-dihydroquinoxalin-2-one
CID 759495
1-[4-(2-Nitrophenyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
CID 122183731
1,3,3-Trimethyl-4-(3-nitrobenzoyl)quinoxalin-2-one
CID 763769
2-[benzyl(methyl)amino]-N-(4-fluoro-2-nitrophenyl)acetamide
CID 4556994
N-(4-butylphenyl)-N'-{2-[4-(4-nitrobenzyl)piperazin-1-yl]ethyl}ethanediamide
CID 4692200
4-(2-Benzylaminoacetyl)-1,2,3,4-tetrahydroquinoxalin-2-one
CID 2436038
N-benzyl-2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetamide
CID 2841522
N-(2-Methyl-5-nitro-phenyl)-2-(4-methyl-piperidin-1-yl)-acetamide
CID 783092
N'-(4-ethylphenyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]oxamide
CID 2883194
N-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-2-nitro-4-(trifluoromethyl)aniline
CID 2915848
3-Methyl-1-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]butan-1-one
CID 2942047

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).