5-chloro-2-nitro-N-[2-[(4-phenyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]aniline

C16H13ClN4O4 — CID 3817557

IUPAC5-chloro-2-nitro-N-[2-[(4-phenyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]aniline
SMILESO=[N+]([O-])c1ccc(Cl)cc1NCCOc1nonc1-c1ccccc1
InChIInChI=1S/C16H13ClN4O4/c17-12-6-7-14(21(22)23)13(10-12)18-8-9-24-16-15(19-25-20-16)11-4-2-1-3-5-11/h1-7,10,18H,8-9H2
InChIKeyWIHLPEHPEBVLAM-UHFFFAOYSA-N
MW360.76 g/mol
LogP3.79
Rot. Bonds7

About 5-chloro-2-nitro-N-[2-[(4-phenyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]aniline

5-chloro-2-nitro-N-[2-[(4-phenyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]aniline (PubChem CID 3817557) has the molecular formula C16H13ClN4O4 and a molecular weight of 360.76 g/mol. Its IUPAC name is 5-chloro-2-nitro-N-[2-[(4-phenyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]aniline.

Molecular Properties

Compound Name5-chloro-2-nitro-N-[2-[(4-phenyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]aniline
PubChem CID3817557
Molecular FormulaC16H13ClN4O4
Molecular Weight360.76 g/mol
Exact Mass360.06
IUPAC Name5-chloro-2-nitro-N-[2-[(4-phenyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]aniline
SMILESO=[N+]([O-])c1ccc(Cl)cc1NCCOc1nonc1-c1ccccc1
InChIInChI=1S/C16H13ClN4O4/c17-12-6-7-14(21(22)23)13(10-12)18-8-9-24-16-15(19-25-20-16)11-4-2-1-3-5-11/h1-7,10,18H,8-9H2
InChIKeyWIHLPEHPEBVLAM-UHFFFAOYSA-N
XLogP3.79
TPSA103.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.76
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-nitro-N-[(2R)-2-[(4-phenyl-1,2,5-oxadiazol-3-yl)oxy]propyl]aniline
CID 7073999
5-chloro-N-[2-(4-fluorophenoxy)ethyl]-2-nitroaniline
CID 2855013
2-[2-(5-chloro-2-nitroanilino)ethoxy]acetamide
CID 106239649
5-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 113315986
5-chloro-N-[2-(2-fluorophenyl)ethyl]-2-nitroaniline
CID 115469570
3-[2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethoxy]-4-phenyl-1,2,5-oxadiazole
CID 2855584
5-chloro-2-nitro-N-(2-pyridin-4-ylethyl)aniline
CID 115469594
5-chloro-N-hexyl-2-nitroaniline
CID 43685977
5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
CID 103007631
4-chloro-N-(2-methoxyethyl)-2-nitroaniline
CID 28542742
5-chloro-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386853
5-chloro-N-(2-ethylsulfinylethyl)-2-nitroaniline
CID 113494881

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-nitro-N-[2-[(4-phenyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]aniline?
The IUPAC name of 5-chloro-2-nitro-N-[2-[(4-phenyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]aniline (CID 3817557) is 5-chloro-2-nitro-N-[2-[(4-phenyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]aniline.
What is the SMILES notation for 5-chloro-2-nitro-N-[2-[(4-phenyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]aniline?
The canonical SMILES for 5-chloro-2-nitro-N-[2-[(4-phenyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]aniline is O=[N+]([O-])c1ccc(Cl)cc1NCCOc1nonc1-c1ccccc1.
What is the InChIKey of 5-chloro-2-nitro-N-[2-[(4-phenyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]aniline?
The InChIKey is WIHLPEHPEBVLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O4/c17-12-6-7-14(21(22)23)13(10-12)18-8-9-24-16-15(19-25-20-16)11-4-2-1-3-5-11/h1-7,10,18H,8-9H2.
What are the key properties of 5-chloro-2-nitro-N-[2-[(4-phenyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]aniline?
5-chloro-2-nitro-N-[2-[(4-phenyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]aniline has a molecular weight of 360.76 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-nitro-N-[2-[(4-phenyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]aniline is sourced from PubChem (CID 3817557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).