2,3-bis[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-6-nitroquinoxaline

C22H17N3O2 — CID 132513843

IUPAC2,3-bis[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-6-nitroquinoxaline
SMILESO=[N+]([O-])c1ccc2nc(/C=C/C3C=CC=C3)c(/C=C/C3C=CC=C3)nc2c1
InChIInChI=1S/C22H17N3O2/c26-25(27)18-11-14-21-22(15-18)24-20(13-10-17-7-3-4-8-17)19(23-21)12-9-16-5-1-2-6-16/h1-17H/b12-9+,13-10+
InChIKeyCLWBMPFZJLHFHH-JOWSBRCASA-N
MW355.40 g/mol
LogP5.05
Rot. Bonds5

About 2,3-bis[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-6-nitroquinoxaline

2,3-bis[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-6-nitroquinoxaline (PubChem CID 132513843) has the molecular formula C22H17N3O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 2,3-bis[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-6-nitroquinoxaline.

Molecular Properties

Compound Name2,3-bis[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-6-nitroquinoxaline
PubChem CID132513843
Molecular FormulaC22H17N3O2
Molecular Weight355.40 g/mol
Exact Mass355.13
IUPAC Name2,3-bis[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-6-nitroquinoxaline
SMILESO=[N+]([O-])c1ccc2nc(/C=C/C3C=CC=C3)c(/C=C/C3C=CC=C3)nc2c1
InChIInChI=1S/C22H17N3O2/c26-25(27)18-11-14-21-22(15-18)24-20(13-10-17-7-3-4-8-17)19(23-21)12-9-16-5-1-2-6-16/h1-17H/b12-9+,13-10+
InChIKeyCLWBMPFZJLHFHH-JOWSBRCASA-N
XLogP5.05
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.40
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

1-[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 101089692
1-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2,4-dinitrobenzene
CID 6106908
(E)-2-[3-[(Z)-2-hydroxy-2-(4-methylphenyl)ethenyl]-6-nitroquinoxalin-2-yl]-1-(4-methylphenyl)ethenol
CID 135403093
(Z)-2-[3-[(Z)-2-hydroxy-2-(4-methylphenyl)ethenyl]-6-nitroquinoxalin-2-yl]-1-(4-methylphenyl)ethenol
CID 135481380
2,3-bis(4-methylphenyl)-6-nitroquinoxaline
CID 2970023
2,3-bis(3,5-dimethylpyrazol-1-yl)-6-nitroquinoxaline
CID 1249564
6-nitro-2,3-di(piperidin-1-yl)quinoxaline
CID 4597717
3-ethyl-2-methyl-6-nitroquinoxaline
CID 142123651
1-(2-bromoethenyl)-2,4-dinitrobenzene
CID 73297332
2-aminoethylazanide;6-nitroquinoxaline-2,3-dithiolate;zinc
CID 168986210
6-nitro-2,3-di(piperazin-1-yl)quinoxaline
CID 5009613
2-nitrophenanthridine
CID 15065495

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-6-nitroquinoxaline?
The IUPAC name of 2,3-bis[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-6-nitroquinoxaline (CID 132513843) is 2,3-bis[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-6-nitroquinoxaline.
What is the SMILES notation for 2,3-bis[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-6-nitroquinoxaline?
The canonical SMILES for 2,3-bis[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-6-nitroquinoxaline is O=[N+]([O-])c1ccc2nc(/C=C/C3C=CC=C3)c(/C=C/C3C=CC=C3)nc2c1.
What is the InChIKey of 2,3-bis[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-6-nitroquinoxaline?
The InChIKey is CLWBMPFZJLHFHH-JOWSBRCASA-N. The full InChI is InChI=1S/C22H17N3O2/c26-25(27)18-11-14-21-22(15-18)24-20(13-10-17-7-3-4-8-17)19(23-21)12-9-16-5-1-2-6-16/h1-17H/b12-9+,13-10+.
What are the key properties of 2,3-bis[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-6-nitroquinoxaline?
2,3-bis[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-6-nitroquinoxaline has a molecular weight of 355.40 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-6-nitroquinoxaline is sourced from PubChem (CID 132513843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).