3-nitro-4-(3-oxopiperazin-1-yl)benzaldehyde

C11H11N3O4 — CID 9113675

IUPAC3-nitro-4-(3-oxopiperazin-1-yl)benzaldehyde
SMILESO=Cc1ccc(N2CCNC(=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11N3O4/c15-7-8-1-2-9(10(5-8)14(17)18)13-4-3-12-11(16)6-13/h1-2,5,7H,3-4,6H2,(H,12,16)
InChIKeyXMADUTOGPALYFZ-UHFFFAOYSA-N
MW249.23 g/mol
LogP0.34
Rot. Bonds3

About 3-nitro-4-(3-oxopiperazin-1-yl)benzaldehyde

3-nitro-4-(3-oxopiperazin-1-yl)benzaldehyde (PubChem CID 9113675) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 3-nitro-4-(3-oxopiperazin-1-yl)benzaldehyde.

Molecular Properties

Compound Name3-nitro-4-(3-oxopiperazin-1-yl)benzaldehyde
PubChem CID9113675
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name3-nitro-4-(3-oxopiperazin-1-yl)benzaldehyde
SMILESO=Cc1ccc(N2CCNC(=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11N3O4/c15-7-8-1-2-9(10(5-8)14(17)18)13-4-3-12-11(16)6-13/h1-2,5,7H,3-4,6H2,(H,12,16)
InChIKeyXMADUTOGPALYFZ-UHFFFAOYSA-N
XLogP0.34
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(E)-3-[3-nitro-4-(3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
CID 28832813
4-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]piperazin-2-one
CID 126667736
4-nitro-3-piperazin-1-ylbenzaldehyde
CID 175320617
4-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperazin-2-one
CID 26452924
3-nitro-4-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzaldehyde
CID 79096103
4-[4-(hydroxymethyl)-2-nitrophenyl]-1,4-diazepan-2-one
CID 65366471
4-(4-ethylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 39118723
1-(2,4-dinitrophenyl)-1,4-diazepan-5-one
CID 71900709
4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 4742293
3-nitro-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)benzaldehyde
CID 9311020
4-[4-(1-hydroxyethyl)-2-nitrophenyl]-1,4-diazepan-2-one
CID 65366378
4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 39118726

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(3-oxopiperazin-1-yl)benzaldehyde?
The IUPAC name of 3-nitro-4-(3-oxopiperazin-1-yl)benzaldehyde (CID 9113675) is 3-nitro-4-(3-oxopiperazin-1-yl)benzaldehyde.
What is the SMILES notation for 3-nitro-4-(3-oxopiperazin-1-yl)benzaldehyde?
The canonical SMILES for 3-nitro-4-(3-oxopiperazin-1-yl)benzaldehyde is O=Cc1ccc(N2CCNC(=O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(3-oxopiperazin-1-yl)benzaldehyde?
The InChIKey is XMADUTOGPALYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c15-7-8-1-2-9(10(5-8)14(17)18)13-4-3-12-11(16)6-13/h1-2,5,7H,3-4,6H2,(H,12,16).
What are the key properties of 3-nitro-4-(3-oxopiperazin-1-yl)benzaldehyde?
3-nitro-4-(3-oxopiperazin-1-yl)benzaldehyde has a molecular weight of 249.23 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(3-oxopiperazin-1-yl)benzaldehyde is sourced from PubChem (CID 9113675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).