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

C17H15ClN4O4 — CID 7073999

IUPAC4-chloro-2-nitro-N-[(2R)-2-[(4-phenyl-1,2,5-oxadiazol-3-yl)oxy]propyl]aniline
SMILESC[C@H](CNc1ccc(Cl)cc1[N+](=O)[O-])Oc1nonc1-c1ccccc1
InChIInChI=1S/C17H15ClN4O4/c1-11(10-19-14-8-7-13(18)9-15(14)22(23)24)25-17-16(20-26-21-17)12-5-3-2-4-6-12/h2-9,11,19H,10H2,1H3/t11-/m1/s1
InChIKeyRSNLEHIDYSGPSG-LLVKDONJSA-N
MW374.78 g/mol
LogP4.18
Rot. Bonds7

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

4-chloro-2-nitro-N-[(2R)-2-[(4-phenyl-1,2,5-oxadiazol-3-yl)oxy]propyl]aniline (PubChem CID 7073999) has the molecular formula C17H15ClN4O4 and a molecular weight of 374.78 g/mol. Its IUPAC name is 4-chloro-2-nitro-N-[(2R)-2-[(4-phenyl-1,2,5-oxadiazol-3-yl)oxy]propyl]aniline.

Molecular Properties

Compound Name4-chloro-2-nitro-N-[(2R)-2-[(4-phenyl-1,2,5-oxadiazol-3-yl)oxy]propyl]aniline
PubChem CID7073999
Molecular FormulaC17H15ClN4O4
Molecular Weight374.78 g/mol
Exact Mass374.08
IUPAC Name4-chloro-2-nitro-N-[(2R)-2-[(4-phenyl-1,2,5-oxadiazol-3-yl)oxy]propyl]aniline
SMILESC[C@H](CNc1ccc(Cl)cc1[N+](=O)[O-])Oc1nonc1-c1ccccc1
InChIInChI=1S/C17H15ClN4O4/c1-11(10-19-14-8-7-13(18)9-15(14)22(23)24)25-17-16(20-26-21-17)12-5-3-2-4-6-12/h2-9,11,19H,10H2,1H3/t11-/m1/s1
InChIKeyRSNLEHIDYSGPSG-LLVKDONJSA-N
XLogP4.18
TPSA103.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-chloro-2-nitro-N-[(2R)-2-[(4-phenyl-1,2,5-oxadiazol-3-yl)oxy]propyl]aniline?
The IUPAC name of 4-chloro-2-nitro-N-[(2R)-2-[(4-phenyl-1,2,5-oxadiazol-3-yl)oxy]propyl]aniline (CID 7073999) is 4-chloro-2-nitro-N-[(2R)-2-[(4-phenyl-1,2,5-oxadiazol-3-yl)oxy]propyl]aniline.
What is the SMILES notation for 4-chloro-2-nitro-N-[(2R)-2-[(4-phenyl-1,2,5-oxadiazol-3-yl)oxy]propyl]aniline?
The canonical SMILES for 4-chloro-2-nitro-N-[(2R)-2-[(4-phenyl-1,2,5-oxadiazol-3-yl)oxy]propyl]aniline is C[C@H](CNc1ccc(Cl)cc1[N+](=O)[O-])Oc1nonc1-c1ccccc1.
What is the InChIKey of 4-chloro-2-nitro-N-[(2R)-2-[(4-phenyl-1,2,5-oxadiazol-3-yl)oxy]propyl]aniline?
The InChIKey is RSNLEHIDYSGPSG-LLVKDONJSA-N. The full InChI is InChI=1S/C17H15ClN4O4/c1-11(10-19-14-8-7-13(18)9-15(14)22(23)24)25-17-16(20-26-21-17)12-5-3-2-4-6-12/h2-9,11,19H,10H2,1H3/t11-/m1/s1.
What are the key properties of 4-chloro-2-nitro-N-[(2R)-2-[(4-phenyl-1,2,5-oxadiazol-3-yl)oxy]propyl]aniline?
4-chloro-2-nitro-N-[(2R)-2-[(4-phenyl-1,2,5-oxadiazol-3-yl)oxy]propyl]aniline has a molecular weight of 374.78 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-nitro-N-[(2R)-2-[(4-phenyl-1,2,5-oxadiazol-3-yl)oxy]propyl]aniline is sourced from PubChem (CID 7073999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).