4-nitro-3-piperazin-1-ylbenzaldehyde

C11H13N3O3 — CID 175320617

IUPAC4-nitro-3-piperazin-1-ylbenzaldehyde
SMILESO=Cc1ccc([N+](=O)[O-])c(N2CCNCC2)c1
InChIInChI=1S/C11H13N3O3/c15-8-9-1-2-10(14(16)17)11(7-9)13-5-3-12-4-6-13/h1-2,7-8,12H,3-6H2
InChIKeyVHIDQDLOJCPSDT-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.82
Rot. Bonds3

About 4-nitro-3-piperazin-1-ylbenzaldehyde

4-nitro-3-piperazin-1-ylbenzaldehyde (PubChem CID 175320617) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 4-nitro-3-piperazin-1-ylbenzaldehyde.

Molecular Properties

Compound Name4-nitro-3-piperazin-1-ylbenzaldehyde
PubChem CID175320617
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name4-nitro-3-piperazin-1-ylbenzaldehyde
SMILESO=Cc1ccc([N+](=O)[O-])c(N2CCNCC2)c1
InChIInChI=1S/C11H13N3O3/c15-8-9-1-2-10(14(16)17)11(7-9)13-5-3-12-4-6-13/h1-2,7-8,12H,3-6H2
InChIKeyVHIDQDLOJCPSDT-UHFFFAOYSA-N
XLogP0.82
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.82
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

4-nitro-3-piperazin-1-ylbenzonitrile
CID 112694733
3-[4-(dimethylamino)piperidin-1-yl]-4-nitrobenzaldehyde
CID 71651767
1-[2,4-dinitro-5-(1,4,7,10-tetrazacyclododec-1-yl)phenyl]-1,4,7,10-tetrazacyclododecane
CID 11713183
3-nitro-4-(3-oxopiperazin-1-yl)benzaldehyde
CID 9113675
4-(2-nitro-5-piperazin-1-ylphenyl)morpholine;hydrochloride
CID 17354179
4-(4-ethylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 39118723
4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 4742293
1-(4-fluoro-2-nitrophenyl)piperazine
CID 2737435
3-[(3S)-3-methoxypiperidin-1-yl]-4-nitrobenzaldehyde
CID 155923727
4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 39118726
N-(4-nitro-3-piperazin-1-ylphenyl)benzenesulfonamide;hydrochloride
CID 22272495
1-(2,5-dichloro-4-nitrophenyl)piperazine
CID 165124690

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-piperazin-1-ylbenzaldehyde?
The IUPAC name of 4-nitro-3-piperazin-1-ylbenzaldehyde (CID 175320617) is 4-nitro-3-piperazin-1-ylbenzaldehyde.
What is the SMILES notation for 4-nitro-3-piperazin-1-ylbenzaldehyde?
The canonical SMILES for 4-nitro-3-piperazin-1-ylbenzaldehyde is O=Cc1ccc([N+](=O)[O-])c(N2CCNCC2)c1.
What is the InChIKey of 4-nitro-3-piperazin-1-ylbenzaldehyde?
The InChIKey is VHIDQDLOJCPSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c15-8-9-1-2-10(14(16)17)11(7-9)13-5-3-12-4-6-13/h1-2,7-8,12H,3-6H2.
What are the key properties of 4-nitro-3-piperazin-1-ylbenzaldehyde?
4-nitro-3-piperazin-1-ylbenzaldehyde has a molecular weight of 235.24 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-piperazin-1-ylbenzaldehyde is sourced from PubChem (CID 175320617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).