2-N,3-N-bis(3-methylphenyl)-6-nitroquinoxaline-2,3-diamine

C22H19N5O2 — CID 3733785

IUPAC2-N,3-N-bis(3-methylphenyl)-6-nitroquinoxaline-2,3-diamine
SMILESCc1cccc(Nc2nc3ccc([N+](=O)[O-])cc3nc2Nc2cccc(C)c2)c1
InChIInChI=1S/C22H19N5O2/c1-14-5-3-7-16(11-14)23-21-22(24-17-8-4-6-15(2)12-17)26-20-13-18(27(28)29)9-10-19(20)25-21/h3-13H,1-2H3,(H,23,25)(H,24,26)
InChIKeyOPZYDBUZFINYIS-UHFFFAOYSA-N
MW385.43 g/mol
LogP5.64
Rot. Bonds5

About 2-N,3-N-bis(3-methylphenyl)-6-nitroquinoxaline-2,3-diamine

2-N,3-N-bis(3-methylphenyl)-6-nitroquinoxaline-2,3-diamine (PubChem CID 3733785) has the molecular formula C22H19N5O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is 2-N,3-N-bis(3-methylphenyl)-6-nitroquinoxaline-2,3-diamine.

Molecular Properties

Compound Name2-N,3-N-bis(3-methylphenyl)-6-nitroquinoxaline-2,3-diamine
PubChem CID3733785
Molecular FormulaC22H19N5O2
Molecular Weight385.43 g/mol
Exact Mass385.15
IUPAC Name2-N,3-N-bis(3-methylphenyl)-6-nitroquinoxaline-2,3-diamine
SMILESCc1cccc(Nc2nc3ccc([N+](=O)[O-])cc3nc2Nc2cccc(C)c2)c1
InChIInChI=1S/C22H19N5O2/c1-14-5-3-7-16(11-14)23-21-22(24-17-8-4-6-15(2)12-17)26-20-13-18(27(28)29)9-10-19(20)25-21/h3-13H,1-2H3,(H,23,25)(H,24,26)
InChIKeyOPZYDBUZFINYIS-UHFFFAOYSA-N
XLogP5.64
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.43
LogP ≤ 55.64
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-bis(3-methylphenyl)-6-nitroquinoxaline-2,3-diamine?
The IUPAC name of 2-N,3-N-bis(3-methylphenyl)-6-nitroquinoxaline-2,3-diamine (CID 3733785) is 2-N,3-N-bis(3-methylphenyl)-6-nitroquinoxaline-2,3-diamine.
What is the SMILES notation for 2-N,3-N-bis(3-methylphenyl)-6-nitroquinoxaline-2,3-diamine?
The canonical SMILES for 2-N,3-N-bis(3-methylphenyl)-6-nitroquinoxaline-2,3-diamine is Cc1cccc(Nc2nc3ccc([N+](=O)[O-])cc3nc2Nc2cccc(C)c2)c1.
What is the InChIKey of 2-N,3-N-bis(3-methylphenyl)-6-nitroquinoxaline-2,3-diamine?
The InChIKey is OPZYDBUZFINYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2/c1-14-5-3-7-16(11-14)23-21-22(24-17-8-4-6-15(2)12-17)26-20-13-18(27(28)29)9-10-19(20)25-21/h3-13H,1-2H3,(H,23,25)(H,24,26).
What are the key properties of 2-N,3-N-bis(3-methylphenyl)-6-nitroquinoxaline-2,3-diamine?
2-N,3-N-bis(3-methylphenyl)-6-nitroquinoxaline-2,3-diamine has a molecular weight of 385.43 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-bis(3-methylphenyl)-6-nitroquinoxaline-2,3-diamine is sourced from PubChem (CID 3733785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).