7-nitro-4-(2-piperidin-3-ylethoxy)-2,1,3-benzoxadiazole

C13H16N4O4 — CID 62358034

IUPAC7-nitro-4-(2-piperidin-3-ylethoxy)-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1ccc(OCCC2CCCNC2)c2nonc12
InChIInChI=1S/C13H16N4O4/c18-17(19)10-3-4-11(13-12(10)15-21-16-13)20-7-5-9-2-1-6-14-8-9/h3-4,9,14H,1-2,5-8H2
InChIKeyKBYZLEAGSNZVOT-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.90
Rot. Bonds5

About 7-nitro-4-(2-piperidin-3-ylethoxy)-2,1,3-benzoxadiazole

7-nitro-4-(2-piperidin-3-ylethoxy)-2,1,3-benzoxadiazole (PubChem CID 62358034) has the molecular formula C13H16N4O4 and a molecular weight of 292.29 g/mol. Its IUPAC name is 7-nitro-4-(2-piperidin-3-ylethoxy)-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name7-nitro-4-(2-piperidin-3-ylethoxy)-2,1,3-benzoxadiazole
PubChem CID62358034
Molecular FormulaC13H16N4O4
Molecular Weight292.29 g/mol
Exact Mass292.12
IUPAC Name7-nitro-4-(2-piperidin-3-ylethoxy)-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1ccc(OCCC2CCCNC2)c2nonc12
InChIInChI=1S/C13H16N4O4/c18-17(19)10-3-4-11(13-12(10)15-21-16-13)20-7-5-9-2-1-6-14-8-9/h3-4,9,14H,1-2,5-8H2
InChIKeyKBYZLEAGSNZVOT-UHFFFAOYSA-N
XLogP1.90
TPSA103.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.90
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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Related Compounds

3-[2-(5-chloro-2-nitrophenoxy)ethyl]piperidine
CID 62357045
4-nitro-3-(2-piperidin-3-ylethoxy)benzamide
CID 82992578
4-(morpholin-2-ylmethoxy)-7-nitro-2,1,3-benzoxadiazole
CID 114469249
3-[2-(3-chloro-4-nitrophenoxy)ethyl]piperidine
CID 62356879
3-[2-(2-methoxy-5-nitrophenoxy)ethyl]piperidine
CID 62356704
3-[2-(2-fluoro-5-methyl-4-nitrophenoxy)ethyl]piperidine
CID 114416727
3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-amine
CID 62348820
(3S)-3-[2-(4-nitrophenoxy)ethyl]piperidine
CID 86321527
3-[2-(3-chloro-2-nitrophenoxy)ethyl]piperidine
CID 104839552
4-methyl-5-nitro-2-(2-piperidin-3-ylethoxy)pyridine
CID 79176653
(3R)-3-[2-(2-ethoxyphenoxy)ethyl]piperidine
CID 86321016
N-(cyclohexylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43395044

Frequently Asked Questions

What is the IUPAC name of 7-nitro-4-(2-piperidin-3-ylethoxy)-2,1,3-benzoxadiazole?
The IUPAC name of 7-nitro-4-(2-piperidin-3-ylethoxy)-2,1,3-benzoxadiazole (CID 62358034) is 7-nitro-4-(2-piperidin-3-ylethoxy)-2,1,3-benzoxadiazole.
What is the SMILES notation for 7-nitro-4-(2-piperidin-3-ylethoxy)-2,1,3-benzoxadiazole?
The canonical SMILES for 7-nitro-4-(2-piperidin-3-ylethoxy)-2,1,3-benzoxadiazole is O=[N+]([O-])c1ccc(OCCC2CCCNC2)c2nonc12.
What is the InChIKey of 7-nitro-4-(2-piperidin-3-ylethoxy)-2,1,3-benzoxadiazole?
The InChIKey is KBYZLEAGSNZVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c18-17(19)10-3-4-11(13-12(10)15-21-16-13)20-7-5-9-2-1-6-14-8-9/h3-4,9,14H,1-2,5-8H2.
What are the key properties of 7-nitro-4-(2-piperidin-3-ylethoxy)-2,1,3-benzoxadiazole?
7-nitro-4-(2-piperidin-3-ylethoxy)-2,1,3-benzoxadiazole has a molecular weight of 292.29 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-4-(2-piperidin-3-ylethoxy)-2,1,3-benzoxadiazole is sourced from PubChem (CID 62358034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).