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

C11H11N5O5 — CID 21117405

IUPAC4-(4-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-7-yl)piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2ccc([N+](=O)[O-])c3c2no[n+]3[O-])CC1
InChIInChI=1S/C11H11N5O5/c17-7-13-3-5-14(6-4-13)8-1-2-9(15(18)19)11-10(8)12-21-16(11)20/h1-2,7H,3-6H2
InChIKeyFUCIGYUVKNHBLD-UHFFFAOYSA-N
MW293.24 g/mol
LogP-0.35
Rot. Bonds3

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

4-(4-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-7-yl)piperazine-1-carbaldehyde (PubChem CID 21117405) has the molecular formula C11H11N5O5 and a molecular weight of 293.24 g/mol. Its IUPAC name is 4-(4-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-7-yl)piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-(4-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-7-yl)piperazine-1-carbaldehyde
PubChem CID21117405
Molecular FormulaC11H11N5O5
Molecular Weight293.24 g/mol
Exact Mass293.08
IUPAC Name4-(4-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-7-yl)piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2ccc([N+](=O)[O-])c3c2no[n+]3[O-])CC1
InChIInChI=1S/C11H11N5O5/c17-7-13-3-5-14(6-4-13)8-1-2-9(15(18)19)11-10(8)12-21-16(11)20/h1-2,7H,3-6H2
InChIKeyFUCIGYUVKNHBLD-UHFFFAOYSA-N
XLogP-0.35
TPSA119.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', '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-nitro-1-oxido-5-piperidin-1-yl-2,1,3-benzoxadiazol-1-ium
CID 56695868
4-(4-nitro-2,1,3-benzoxadiazol-7-yl)-1-oxidopiperazin-1-ium-1-carbaldehyde
CID 21117406
5-nitro-8-[4-(2-nitrophenyl)piperazin-1-yl]quinoline
CID 2868370
7-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-nitro-2,1,3-benzoxadiazole
CID 60916144
4-methyl-1-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperidin-4-ol
CID 80702708
4-(4-bromo-5-methoxy-2-nitrophenyl)piperazine-1-carbaldehyde
CID 155146931
7-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazole
CID 178177928
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
4-(2,4-dichlorophenyl)piperazine-1-carbaldehyde
CID 143237581
4-[2-[1-(2-nitrophenyl)ethylamino]phenyl]piperazine-1-carbaldehyde
CID 175361859
2-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperazin-1-yl]ethylhydrazine
CID 118930996
4-(1,2,3,4,6,7,8,9,10,10a-decahydropyrimido[1,2-a]azepin-10-yl)-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium
CID 10936523

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-7-yl)piperazine-1-carbaldehyde?
The IUPAC name of 4-(4-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-7-yl)piperazine-1-carbaldehyde (CID 21117405) is 4-(4-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-7-yl)piperazine-1-carbaldehyde.
What is the SMILES notation for 4-(4-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-7-yl)piperazine-1-carbaldehyde?
The canonical SMILES for 4-(4-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-7-yl)piperazine-1-carbaldehyde is O=CN1CCN(c2ccc([N+](=O)[O-])c3c2no[n+]3[O-])CC1.
What is the InChIKey of 4-(4-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-7-yl)piperazine-1-carbaldehyde?
The InChIKey is FUCIGYUVKNHBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O5/c17-7-13-3-5-14(6-4-13)8-1-2-9(15(18)19)11-10(8)12-21-16(11)20/h1-2,7H,3-6H2.
What are the key properties of 4-(4-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-7-yl)piperazine-1-carbaldehyde?
4-(4-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-7-yl)piperazine-1-carbaldehyde has a molecular weight of 293.24 g/mol, XLogP of -0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-7-yl)piperazine-1-carbaldehyde is sourced from PubChem (CID 21117405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).