1,4-dimethyl-6-nitro-7-(1-phenylethylamino)quinoxaline-2,3-dione

C18H18N4O4 — CID 2989328

IUPAC1,4-dimethyl-6-nitro-7-(1-phenylethylamino)quinoxaline-2,3-dione
SMILESCC(Nc1cc2c(cc1[N+](=O)[O-])n(C)c(=O)c(=O)n2C)c1ccccc1
InChIInChI=1S/C18H18N4O4/c1-11(12-7-5-4-6-8-12)19-13-9-15-16(10-14(13)22(25)26)21(3)18(24)17(23)20(15)2/h4-11,19H,1-3H3
InChIKeyOSFMCKVTXCZYGY-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.32
Rot. Bonds4

About 1,4-dimethyl-6-nitro-7-(1-phenylethylamino)quinoxaline-2,3-dione

1,4-dimethyl-6-nitro-7-(1-phenylethylamino)quinoxaline-2,3-dione (PubChem CID 2989328) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 1,4-dimethyl-6-nitro-7-(1-phenylethylamino)quinoxaline-2,3-dione.

Molecular Properties

Compound Name1,4-dimethyl-6-nitro-7-(1-phenylethylamino)quinoxaline-2,3-dione
PubChem CID2989328
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name1,4-dimethyl-6-nitro-7-(1-phenylethylamino)quinoxaline-2,3-dione
SMILESCC(Nc1cc2c(cc1[N+](=O)[O-])n(C)c(=O)c(=O)n2C)c1ccccc1
InChIInChI=1S/C18H18N4O4/c1-11(12-7-5-4-6-8-12)19-13-9-15-16(10-14(13)22(25)26)21(3)18(24)17(23)20(15)2/h4-11,19H,1-3H3
InChIKeyOSFMCKVTXCZYGY-UHFFFAOYSA-N
XLogP2.32
TPSA99.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 118509548
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CID 7282605
6-nitro-N-(1-phenylethyl)-1,3-benzodioxol-5-amine
CID 43233000
5-morpholin-4-yl-2-nitro-N-[(1R)-1-phenylethyl]aniline
CID 7099647
N-tert-butyl-3-nitro-4-[[(1R)-1-phenylethyl]amino]benzenesulfonamide
CID 9186383
5-(1,4-diazepan-1-yl)-2-nitro-N-(1-phenylethyl)aniline
CID 58707294
3,5-dinitro-N-[(1R)-1-phenylethyl]pyridin-2-amine
CID 91983831
2-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]ethanol
CID 2906270
4-methyl-3-nitro-N-(1-phenylethyl)aniline
CID 11572424
methyl (E)-3-[3-nitro-4-(1-phenylethylamino)phenyl]prop-2-enoate
CID 163463854
4-fluoro-5-methyl-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline
CID 103591618
3-iodo-4-nitro-N-(1-phenylethyl)aniline
CID 106493116

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-6-nitro-7-(1-phenylethylamino)quinoxaline-2,3-dione?
The IUPAC name of 1,4-dimethyl-6-nitro-7-(1-phenylethylamino)quinoxaline-2,3-dione (CID 2989328) is 1,4-dimethyl-6-nitro-7-(1-phenylethylamino)quinoxaline-2,3-dione.
What is the SMILES notation for 1,4-dimethyl-6-nitro-7-(1-phenylethylamino)quinoxaline-2,3-dione?
The canonical SMILES for 1,4-dimethyl-6-nitro-7-(1-phenylethylamino)quinoxaline-2,3-dione is CC(Nc1cc2c(cc1[N+](=O)[O-])n(C)c(=O)c(=O)n2C)c1ccccc1.
What is the InChIKey of 1,4-dimethyl-6-nitro-7-(1-phenylethylamino)quinoxaline-2,3-dione?
The InChIKey is OSFMCKVTXCZYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-11(12-7-5-4-6-8-12)19-13-9-15-16(10-14(13)22(25)26)21(3)18(24)17(23)20(15)2/h4-11,19H,1-3H3.
What are the key properties of 1,4-dimethyl-6-nitro-7-(1-phenylethylamino)quinoxaline-2,3-dione?
1,4-dimethyl-6-nitro-7-(1-phenylethylamino)quinoxaline-2,3-dione has a molecular weight of 354.37 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-6-nitro-7-(1-phenylethylamino)quinoxaline-2,3-dione is sourced from PubChem (CID 2989328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).