3-ethyl-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidin-4-amine

C13H17N5O3 — CID 81451632

IUPAC3-ethyl-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidin-4-amine
SMILESCCC1CN(c2ccc([N+](=O)[O-])c3nonc23)CCC1N
InChIInChI=1S/C13H17N5O3/c1-2-8-7-17(6-5-9(8)14)10-3-4-11(18(19)20)13-12(10)15-21-16-13/h3-4,8-9H,2,5-7,14H2,1H3
InChIKeyACFLAOODOUZBKY-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.69
Rot. Bonds3

About 3-ethyl-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidin-4-amine

3-ethyl-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidin-4-amine (PubChem CID 81451632) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-ethyl-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidin-4-amine.

Molecular Properties

Compound Name3-ethyl-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidin-4-amine
PubChem CID81451632
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name3-ethyl-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidin-4-amine
SMILESCCC1CN(c2ccc([N+](=O)[O-])c3nonc23)CCC1N
InChIInChI=1S/C13H17N5O3/c1-2-8-7-17(6-5-9(8)14)10-3-4-11(18(19)20)13-12(10)15-21-16-13/h3-4,8-9H,2,5-7,14H2,1H3
InChIKeyACFLAOODOUZBKY-UHFFFAOYSA-N
XLogP1.69
TPSA111.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.69
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

1-(4-bromo-2-nitrophenyl)-3-ethylpiperidin-4-amine
CID 81459176
1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidine-3,4-diol
CID 106673485
7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-nitro-2,1,3-benzoxadiazole
CID 60916144
3-ethyl-1-(4-nitrophenyl)piperidin-4-amine
CID 81459759
4-methyl-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidin-4-ol
CID 80702708
[1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidin-2-yl]methanamine
CID 115313251
2-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperazin-1-yl]ethylhydrazine
CID 118930996
3-ethyl-1-(4-nitro-2-pyridinyl)piperidin-4-amine
CID 81460791
4-(4-nitro-2,1,3-benzoxadiazol-7-yl)-1-oxidopiperazin-1-ium-1-carbaldehyde
CID 21117406
7-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazole
CID 178177928
3-ethyl-1-(3-methyl-5-nitroimidazol-4-yl)piperidin-4-amine
CID 81459609
1-(5-bromo-2-nitrophenyl)-3-methylpiperidin-4-amine
CID 79867412

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidin-4-amine?
The IUPAC name of 3-ethyl-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidin-4-amine (CID 81451632) is 3-ethyl-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidin-4-amine.
What is the SMILES notation for 3-ethyl-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidin-4-amine?
The canonical SMILES for 3-ethyl-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidin-4-amine is CCC1CN(c2ccc([N+](=O)[O-])c3nonc23)CCC1N.
What is the InChIKey of 3-ethyl-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidin-4-amine?
The InChIKey is ACFLAOODOUZBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-2-8-7-17(6-5-9(8)14)10-3-4-11(18(19)20)13-12(10)15-21-16-13/h3-4,8-9H,2,5-7,14H2,1H3.
What are the key properties of 3-ethyl-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidin-4-amine?
3-ethyl-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidin-4-amine has a molecular weight of 291.31 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidin-4-amine is sourced from PubChem (CID 81451632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).