2-[4-(azepan-1-yl)-3-nitrophenyl]quinoxaline

C20H20N4O2 — CID 2913551

IUPAC2-[4-(azepan-1-yl)-3-nitrophenyl]quinoxaline
SMILESO=[N+]([O-])c1cc(-c2cnc3ccccc3n2)ccc1N1CCCCCC1
InChIInChI=1S/C20H20N4O2/c25-24(26)20-13-15(9-10-19(20)23-11-5-1-2-6-12-23)18-14-21-16-7-3-4-8-17(16)22-18/h3-4,7-10,13-14H,1-2,5-6,11-12H2
InChIKeyNECZHNVYJABXSC-UHFFFAOYSA-N
MW348.41 g/mol
LogP4.59
Rot. Bonds3

About 2-[4-(azepan-1-yl)-3-nitrophenyl]quinoxaline

2-[4-(azepan-1-yl)-3-nitrophenyl]quinoxaline (PubChem CID 2913551) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 2-[4-(azepan-1-yl)-3-nitrophenyl]quinoxaline.

Molecular Properties

Compound Name2-[4-(azepan-1-yl)-3-nitrophenyl]quinoxaline
PubChem CID2913551
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name2-[4-(azepan-1-yl)-3-nitrophenyl]quinoxaline
SMILESO=[N+]([O-])c1cc(-c2cnc3ccccc3n2)ccc1N1CCCCCC1
InChIInChI=1S/C20H20N4O2/c25-24(26)20-13-15(9-10-19(20)23-11-5-1-2-6-12-23)18-14-21-16-7-3-4-8-17(16)22-18/h3-4,7-10,13-14H,1-2,5-6,11-12H2
InChIKeyNECZHNVYJABXSC-UHFFFAOYSA-N
XLogP4.59
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-(3-nitro-4-piperidin-1-ylphenyl)-1,3-benzothiazole
CID 126199871
2-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)-3-nitrophenyl]quinoxaline
CID 19616447
2-(3-pyrrolidin-1-ylphenyl)quinoxaline
CID 168513067
5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 46265071
2-[5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]phenol
CID 136611537
4-(azepan-1-yl)-5-(4-quinoxalin-2-ylphenoxy)benzene-1,2-dicarbonitrile
CID 9498491
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
ethane;1-(2-nitrophenyl)piperidine
CID 177332919
3-(2-ethoxyphenyl)-5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazole
CID 25255972

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-yl)-3-nitrophenyl]quinoxaline?
The IUPAC name of 2-[4-(azepan-1-yl)-3-nitrophenyl]quinoxaline (CID 2913551) is 2-[4-(azepan-1-yl)-3-nitrophenyl]quinoxaline.
What is the SMILES notation for 2-[4-(azepan-1-yl)-3-nitrophenyl]quinoxaline?
The canonical SMILES for 2-[4-(azepan-1-yl)-3-nitrophenyl]quinoxaline is O=[N+]([O-])c1cc(-c2cnc3ccccc3n2)ccc1N1CCCCCC1.
What is the InChIKey of 2-[4-(azepan-1-yl)-3-nitrophenyl]quinoxaline?
The InChIKey is NECZHNVYJABXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c25-24(26)20-13-15(9-10-19(20)23-11-5-1-2-6-12-23)18-14-21-16-7-3-4-8-17(16)22-18/h3-4,7-10,13-14H,1-2,5-6,11-12H2.
What are the key properties of 2-[4-(azepan-1-yl)-3-nitrophenyl]quinoxaline?
2-[4-(azepan-1-yl)-3-nitrophenyl]quinoxaline has a molecular weight of 348.41 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-yl)-3-nitrophenyl]quinoxaline is sourced from PubChem (CID 2913551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).