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

C24H15N5O2 — CID 130230672

IUPAC2-N,3-N-bis(3-ethynylphenyl)-6-nitroquinoxaline-2,3-diamine
SMILESC#Cc1cccc(Nc2nc3ccc([N+](=O)[O-])cc3nc2Nc2cccc(C#C)c2)c1
InChIInChI=1S/C24H15N5O2/c1-3-16-7-5-9-18(13-16)25-23-24(26-19-10-6-8-17(4-2)14-19)28-22-15-20(29(30)31)11-12-21(22)27-23/h1-2,5-15H,(H,25,27)(H,26,28)
InChIKeyWSBKMBVHKOZASO-UHFFFAOYSA-N
MW405.42 g/mol
LogP4.99
Rot. Bonds5

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

2-N,3-N-bis(3-ethynylphenyl)-6-nitroquinoxaline-2,3-diamine (PubChem CID 130230672) has the molecular formula C24H15N5O2 and a molecular weight of 405.42 g/mol. Its IUPAC name is 2-N,3-N-bis(3-ethynylphenyl)-6-nitroquinoxaline-2,3-diamine.

Molecular Properties

Compound Name2-N,3-N-bis(3-ethynylphenyl)-6-nitroquinoxaline-2,3-diamine
PubChem CID130230672
Molecular FormulaC24H15N5O2
Molecular Weight405.42 g/mol
Exact Mass405.12
IUPAC Name2-N,3-N-bis(3-ethynylphenyl)-6-nitroquinoxaline-2,3-diamine
SMILESC#Cc1cccc(Nc2nc3ccc([N+](=O)[O-])cc3nc2Nc2cccc(C#C)c2)c1
InChIInChI=1S/C24H15N5O2/c1-3-16-7-5-9-18(13-16)25-23-24(26-19-10-6-8-17(4-2)14-19)28-22-15-20(29(30)31)11-12-21(22)27-23/h1-2,5-15H,(H,25,27)(H,26,28)
InChIKeyWSBKMBVHKOZASO-UHFFFAOYSA-N
XLogP4.99
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.99
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-nitro-N,N'-diphenylquinoxaline-2,3-diamine
CID 3793309
(4-Fluorophenyl){3-[(4-fluorophenyl)amino]-6-nitroquinoxalin-2-yl}amine
CID 5077483
6,8-Dinitro-2-piperazin-1-yl-quinoline
CID 12044726
8-Nitro-5,12-dihydroquinoxalino[2,3-b]quinoxaline
CID 3775159
6-Nitro-N2,N3-bis[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine
CID 3094160
N,N'-bis(4-bromophenyl)-6-nitroquinoxaline-2,3-diamine
CID 3534056
2-N,3-N-bis[2-fluoro-5-(trifluoromethyl)phenyl]-6-nitroquinoxaline-2,3-diamine
CID 155458923
2-N,3-N-bis(3-chlorophenyl)-6-nitroquinoxaline-2,3-diamine
CID 155458981
2-N,3-N-bis(4-chlorophenyl)-6-nitroquinoxaline-2,3-diamine
CID 155458986
2-N,3-N-bis[3-fluoro-5-(trifluoromethyl)phenyl]-6-nitroquinoxaline-2,3-diamine
CID 155459045
2-N,3-N-bis[4-fluoro-3-(trifluoromethyl)phenyl]-6-nitroquinoxaline-2,3-diamine
CID 155459051
6-nitro-2-N,3-N-bis(2-phenylethyl)quinoxaline-2,3-diamine
CID 155459052

Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-bis(3-ethynylphenyl)-6-nitroquinoxaline-2,3-diamine?
The IUPAC name of 2-N,3-N-bis(3-ethynylphenyl)-6-nitroquinoxaline-2,3-diamine (CID 130230672) is 2-N,3-N-bis(3-ethynylphenyl)-6-nitroquinoxaline-2,3-diamine.
What is the SMILES notation for 2-N,3-N-bis(3-ethynylphenyl)-6-nitroquinoxaline-2,3-diamine?
The canonical SMILES for 2-N,3-N-bis(3-ethynylphenyl)-6-nitroquinoxaline-2,3-diamine is C#Cc1cccc(Nc2nc3ccc([N+](=O)[O-])cc3nc2Nc2cccc(C#C)c2)c1.
What is the InChIKey of 2-N,3-N-bis(3-ethynylphenyl)-6-nitroquinoxaline-2,3-diamine?
The InChIKey is WSBKMBVHKOZASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N5O2/c1-3-16-7-5-9-18(13-16)25-23-24(26-19-10-6-8-17(4-2)14-19)28-22-15-20(29(30)31)11-12-21(22)27-23/h1-2,5-15H,(H,25,27)(H,26,28).
What are the key properties of 2-N,3-N-bis(3-ethynylphenyl)-6-nitroquinoxaline-2,3-diamine?
2-N,3-N-bis(3-ethynylphenyl)-6-nitroquinoxaline-2,3-diamine has a molecular weight of 405.42 g/mol, XLogP of 4.99, 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-ethynylphenyl)-6-nitroquinoxaline-2,3-diamine is sourced from PubChem (CID 130230672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).