[2-(1,2,3-benzoxadiazol-4-yl)phenyl]-(2-nitropiperazin-1-yl)methanone

C17H15N5O4 — CID 164578029

IUPAC[2-(1,2,3-benzoxadiazol-4-yl)phenyl]-(2-nitropiperazin-1-yl)methanone
SMILESO=C(c1ccccc1-c1cccc2onnc12)N1CCNCC1[N+](=O)[O-]
InChIInChI=1S/C17H15N5O4/c23-17(21-9-8-18-10-15(21)22(24)25)13-5-2-1-4-11(13)12-6-3-7-14-16(12)19-20-26-14/h1-7,15,18H,8-10H2
InChIKeyYJWYKWHZIVDFCN-UHFFFAOYSA-N
MW353.34 g/mol
LogP1.54
Rot. Bonds3

About [2-(1,2,3-benzoxadiazol-4-yl)phenyl]-(2-nitropiperazin-1-yl)methanone

[2-(1,2,3-benzoxadiazol-4-yl)phenyl]-(2-nitropiperazin-1-yl)methanone (PubChem CID 164578029) has the molecular formula C17H15N5O4 and a molecular weight of 353.34 g/mol. Its IUPAC name is [2-(1,2,3-benzoxadiazol-4-yl)phenyl]-(2-nitropiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(1,2,3-benzoxadiazol-4-yl)phenyl]-(2-nitropiperazin-1-yl)methanone
PubChem CID164578029
Molecular FormulaC17H15N5O4
Molecular Weight353.34 g/mol
Exact Mass353.11
IUPAC Name[2-(1,2,3-benzoxadiazol-4-yl)phenyl]-(2-nitropiperazin-1-yl)methanone
SMILESO=C(c1ccccc1-c1cccc2onnc12)N1CCNCC1[N+](=O)[O-]
InChIInChI=1S/C17H15N5O4/c23-17(21-9-8-18-10-15(21)22(24)25)13-5-2-1-4-11(13)12-6-3-7-14-16(12)19-20-26-14/h1-7,15,18H,8-10H2
InChIKeyYJWYKWHZIVDFCN-UHFFFAOYSA-N
XLogP1.54
TPSA114.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 51.54
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

(2-nitropiperazin-1-yl)-phenylmethanone
CID 141084094
[(2R)-2-benzylpiperazin-1-yl]-(2-phenylphenyl)methanone
CID 25265687
3-(2-methylpiperazine-1-carbonyl)chromen-2-one
CID 62672423
1-benzofuran-3-yl-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705753
(2-iodophenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82704622
tert-butyl 1-(2-pyridin-3-ylbenzoyl)piperazine-2-carboxylate
CID 173109773
[2-(aminomethyl)piperazin-1-yl]-quinoxalin-5-ylmethanone
CID 104614004
[(2S)-2-benzylpiperazin-1-yl]-naphthalen-1-ylmethanone
CID 151542372
sodium 3-[(2R)-2-methylpiperazine-1-carbonyl]benzoate
CID 126837861
[2-(2-methoxyphenyl)piperazin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone
CID 120733983
2,3-dihydro-1,4-benzodioxin-5-yl-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 71639484
(3-chloro-2-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82755442

Frequently Asked Questions

What is the IUPAC name of [2-(1,2,3-benzoxadiazol-4-yl)phenyl]-(2-nitropiperazin-1-yl)methanone?
The IUPAC name of [2-(1,2,3-benzoxadiazol-4-yl)phenyl]-(2-nitropiperazin-1-yl)methanone (CID 164578029) is [2-(1,2,3-benzoxadiazol-4-yl)phenyl]-(2-nitropiperazin-1-yl)methanone.
What is the SMILES notation for [2-(1,2,3-benzoxadiazol-4-yl)phenyl]-(2-nitropiperazin-1-yl)methanone?
The canonical SMILES for [2-(1,2,3-benzoxadiazol-4-yl)phenyl]-(2-nitropiperazin-1-yl)methanone is O=C(c1ccccc1-c1cccc2onnc12)N1CCNCC1[N+](=O)[O-].
What is the InChIKey of [2-(1,2,3-benzoxadiazol-4-yl)phenyl]-(2-nitropiperazin-1-yl)methanone?
The InChIKey is YJWYKWHZIVDFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O4/c23-17(21-9-8-18-10-15(21)22(24)25)13-5-2-1-4-11(13)12-6-3-7-14-16(12)19-20-26-14/h1-7,15,18H,8-10H2.
What are the key properties of [2-(1,2,3-benzoxadiazol-4-yl)phenyl]-(2-nitropiperazin-1-yl)methanone?
[2-(1,2,3-benzoxadiazol-4-yl)phenyl]-(2-nitropiperazin-1-yl)methanone has a molecular weight of 353.34 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,2,3-benzoxadiazol-4-yl)phenyl]-(2-nitropiperazin-1-yl)methanone is sourced from PubChem (CID 164578029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).