4-(4-nitro-2,1,3-benzoxadiazol-7-yl)-1-oxidopiperazin-1-ium-1-carbaldehyde

C11H11N5O5 — CID 21117406

IUPAC4-(4-nitro-2,1,3-benzoxadiazol-7-yl)-1-oxidopiperazin-1-ium-1-carbaldehyde
SMILESO=C[N+]1([O-])CCN(c2ccc([N+](=O)[O-])c3nonc23)CC1
InChIInChI=1S/C11H11N5O5/c17-7-16(20)5-3-14(4-6-16)8-1-2-9(15(18)19)11-10(8)12-21-13-11/h1-2,7H,3-6H2
InChIKeyUUTFJENVUAEGRQ-UHFFFAOYSA-N
MW293.24 g/mol
LogP0.42
Rot. Bonds3

About 4-(4-nitro-2,1,3-benzoxadiazol-7-yl)-1-oxidopiperazin-1-ium-1-carbaldehyde

4-(4-nitro-2,1,3-benzoxadiazol-7-yl)-1-oxidopiperazin-1-ium-1-carbaldehyde (PubChem CID 21117406) has the molecular formula C11H11N5O5 and a molecular weight of 293.24 g/mol. Its IUPAC name is 4-(4-nitro-2,1,3-benzoxadiazol-7-yl)-1-oxidopiperazin-1-ium-1-carbaldehyde.

Molecular Properties

Compound Name4-(4-nitro-2,1,3-benzoxadiazol-7-yl)-1-oxidopiperazin-1-ium-1-carbaldehyde
PubChem CID21117406
Molecular FormulaC11H11N5O5
Molecular Weight293.24 g/mol
Exact Mass293.08
IUPAC Name4-(4-nitro-2,1,3-benzoxadiazol-7-yl)-1-oxidopiperazin-1-ium-1-carbaldehyde
SMILESO=C[N+]1([O-])CCN(c2ccc([N+](=O)[O-])c3nonc23)CC1
InChIInChI=1S/C11H11N5O5/c17-7-16(20)5-3-14(4-6-16)8-1-2-9(15(18)19)11-10(8)12-21-13-11/h1-2,7H,3-6H2
InChIKeyUUTFJENVUAEGRQ-UHFFFAOYSA-N
XLogP0.42
TPSA125.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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)pyrrolidine-3,4-diol
CID 106673485
2-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperazin-1-yl]ethylhydrazine
CID 118930996
7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-nitro-2,1,3-benzoxadiazole
CID 60916144
7-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazole
CID 178177928
3-ethyl-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidin-4-amine
CID 81451632
[1-(4-nitro-2,1,3-benzoxadiazol-7-yl)pyrrolidin-2-yl]methanamine
CID 115313251
4-chloro-7-nitro-2,1,3-benzoxadiazole
CID 159389274
7-nitro-4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2,1,3-benzoxadiazole
CID 71764177
4-(4-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-7-yl)piperazine-1-carbaldehyde
CID 21117405
methane;4-nitro-2,1,3-benzoxadiazole-7-carboxylic acid
CID 159002518
7-(2-carbazol-9-ylpyrrolidin-1-yl)-4-nitro-2,1,3-benzoxadiazole
CID 102245809

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitro-2,1,3-benzoxadiazol-7-yl)-1-oxidopiperazin-1-ium-1-carbaldehyde?
The IUPAC name of 4-(4-nitro-2,1,3-benzoxadiazol-7-yl)-1-oxidopiperazin-1-ium-1-carbaldehyde (CID 21117406) is 4-(4-nitro-2,1,3-benzoxadiazol-7-yl)-1-oxidopiperazin-1-ium-1-carbaldehyde.
What is the SMILES notation for 4-(4-nitro-2,1,3-benzoxadiazol-7-yl)-1-oxidopiperazin-1-ium-1-carbaldehyde?
The canonical SMILES for 4-(4-nitro-2,1,3-benzoxadiazol-7-yl)-1-oxidopiperazin-1-ium-1-carbaldehyde is O=C[N+]1([O-])CCN(c2ccc([N+](=O)[O-])c3nonc23)CC1.
What is the InChIKey of 4-(4-nitro-2,1,3-benzoxadiazol-7-yl)-1-oxidopiperazin-1-ium-1-carbaldehyde?
The InChIKey is UUTFJENVUAEGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O5/c17-7-16(20)5-3-14(4-6-16)8-1-2-9(15(18)19)11-10(8)12-21-13-11/h1-2,7H,3-6H2.
What are the key properties of 4-(4-nitro-2,1,3-benzoxadiazol-7-yl)-1-oxidopiperazin-1-ium-1-carbaldehyde?
4-(4-nitro-2,1,3-benzoxadiazol-7-yl)-1-oxidopiperazin-1-ium-1-carbaldehyde has a molecular weight of 293.24 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitro-2,1,3-benzoxadiazol-7-yl)-1-oxidopiperazin-1-ium-1-carbaldehyde is sourced from PubChem (CID 21117406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).