N-(3,4-dimethoxyphenyl)-5,7-dinitro-3-phenylquinoxalin-2-amine

C22H17N5O6 — CID 24796667

IUPACN-(3,4-dimethoxyphenyl)-5,7-dinitro-3-phenylquinoxalin-2-amine
SMILESCOc1ccc(Nc2nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3nc2-c2ccccc2)cc1OC
InChIInChI=1S/C22H17N5O6/c1-32-18-9-8-14(10-19(18)33-2)23-22-20(13-6-4-3-5-7-13)25-21-16(24-22)11-15(26(28)29)12-17(21)27(30)31/h3-12H,1-2H3,(H,23,24)
InChIKeyGZQBZLLREYQXRO-UHFFFAOYSA-N
MW447.41 g/mol
LogP4.87
Rot. Bonds7

About N-(3,4-dimethoxyphenyl)-5,7-dinitro-3-phenylquinoxalin-2-amine

N-(3,4-dimethoxyphenyl)-5,7-dinitro-3-phenylquinoxalin-2-amine (PubChem CID 24796667) has the molecular formula C22H17N5O6 and a molecular weight of 447.41 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-5,7-dinitro-3-phenylquinoxalin-2-amine.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-5,7-dinitro-3-phenylquinoxalin-2-amine
PubChem CID24796667
Molecular FormulaC22H17N5O6
Molecular Weight447.41 g/mol
Exact Mass447.12
IUPAC NameN-(3,4-dimethoxyphenyl)-5,7-dinitro-3-phenylquinoxalin-2-amine
SMILESCOc1ccc(Nc2nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3nc2-c2ccccc2)cc1OC
InChIInChI=1S/C22H17N5O6/c1-32-18-9-8-14(10-19(18)33-2)23-22-20(13-6-4-3-5-7-13)25-21-16(24-22)11-15(26(28)29)12-17(21)27(30)31/h3-12H,1-2H3,(H,23,24)
InChIKeyGZQBZLLREYQXRO-UHFFFAOYSA-N
XLogP4.87
TPSA142.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-5,7-dinitro-3-phenylquinoxalin-2-amine?
The IUPAC name of N-(3,4-dimethoxyphenyl)-5,7-dinitro-3-phenylquinoxalin-2-amine (CID 24796667) is N-(3,4-dimethoxyphenyl)-5,7-dinitro-3-phenylquinoxalin-2-amine.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-5,7-dinitro-3-phenylquinoxalin-2-amine?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-5,7-dinitro-3-phenylquinoxalin-2-amine is COc1ccc(Nc2nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3nc2-c2ccccc2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-5,7-dinitro-3-phenylquinoxalin-2-amine?
The InChIKey is GZQBZLLREYQXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O6/c1-32-18-9-8-14(10-19(18)33-2)23-22-20(13-6-4-3-5-7-13)25-21-16(24-22)11-15(26(28)29)12-17(21)27(30)31/h3-12H,1-2H3,(H,23,24).
What are the key properties of N-(3,4-dimethoxyphenyl)-5,7-dinitro-3-phenylquinoxalin-2-amine?
N-(3,4-dimethoxyphenyl)-5,7-dinitro-3-phenylquinoxalin-2-amine has a molecular weight of 447.41 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-5,7-dinitro-3-phenylquinoxalin-2-amine is sourced from PubChem (CID 24796667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).