2-N,3-N-bis(3-nitrophenyl)quinoxaline-2,3-diamine

C20H14N6O4 — CID 155563805

IUPAC2-N,3-N-bis(3-nitrophenyl)quinoxaline-2,3-diamine
SMILESO=[N+]([O-])c1cccc(Nc2nc3ccccc3nc2Nc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H14N6O4/c27-25(28)15-7-3-5-13(11-15)21-19-20(24-18-10-2-1-9-17(18)23-19)22-14-6-4-8-16(12-14)26(29)30/h1-12H,(H,21,23)(H,22,24)
InChIKeyBNZVEAOTQDKJTB-UHFFFAOYSA-N
MW402.37 g/mol
LogP4.93
Rot. Bonds6

About 2-N,3-N-bis(3-nitrophenyl)quinoxaline-2,3-diamine

2-N,3-N-bis(3-nitrophenyl)quinoxaline-2,3-diamine (PubChem CID 155563805) has the molecular formula C20H14N6O4 and a molecular weight of 402.37 g/mol. Its IUPAC name is 2-N,3-N-bis(3-nitrophenyl)quinoxaline-2,3-diamine.

Molecular Properties

Compound Name2-N,3-N-bis(3-nitrophenyl)quinoxaline-2,3-diamine
PubChem CID155563805
Molecular FormulaC20H14N6O4
Molecular Weight402.37 g/mol
Exact Mass402.11
IUPAC Name2-N,3-N-bis(3-nitrophenyl)quinoxaline-2,3-diamine
SMILESO=[N+]([O-])c1cccc(Nc2nc3ccccc3nc2Nc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H14N6O4/c27-25(28)15-7-3-5-13(11-15)21-19-20(24-18-10-2-1-9-17(18)23-19)22-14-6-4-8-16(12-14)26(29)30/h1-12H,(H,21,23)(H,22,24)
InChIKeyBNZVEAOTQDKJTB-UHFFFAOYSA-N
XLogP4.93
TPSA136.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-nitrophenyl)quinoxaline-2,3-diamine?
The IUPAC name of 2-N,3-N-bis(3-nitrophenyl)quinoxaline-2,3-diamine (CID 155563805) is 2-N,3-N-bis(3-nitrophenyl)quinoxaline-2,3-diamine.
What is the SMILES notation for 2-N,3-N-bis(3-nitrophenyl)quinoxaline-2,3-diamine?
The canonical SMILES for 2-N,3-N-bis(3-nitrophenyl)quinoxaline-2,3-diamine is O=[N+]([O-])c1cccc(Nc2nc3ccccc3nc2Nc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 2-N,3-N-bis(3-nitrophenyl)quinoxaline-2,3-diamine?
The InChIKey is BNZVEAOTQDKJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N6O4/c27-25(28)15-7-3-5-13(11-15)21-19-20(24-18-10-2-1-9-17(18)23-19)22-14-6-4-8-16(12-14)26(29)30/h1-12H,(H,21,23)(H,22,24).
What are the key properties of 2-N,3-N-bis(3-nitrophenyl)quinoxaline-2,3-diamine?
2-N,3-N-bis(3-nitrophenyl)quinoxaline-2,3-diamine has a molecular weight of 402.37 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-bis(3-nitrophenyl)quinoxaline-2,3-diamine is sourced from PubChem (CID 155563805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).