4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde

C13H15N3O4 — CID 4742293

IUPAC4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde
SMILESCC(=O)N1CCN(c2ccc(C=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H15N3O4/c1-10(18)14-4-6-15(7-5-14)12-3-2-11(9-17)8-13(12)16(19)20/h2-3,8-9H,4-7H2,1H3
InChIKeyWJGDYMAONCPKRW-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.08
Rot. Bonds3

About 4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde

4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde (PubChem CID 4742293) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde
PubChem CID4742293
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde
SMILESCC(=O)N1CCN(c2ccc(C=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H15N3O4/c1-10(18)14-4-6-15(7-5-14)12-3-2-11(9-17)8-13(12)16(19)20/h2-3,8-9H,4-7H2,1H3
InChIKeyWJGDYMAONCPKRW-UHFFFAOYSA-N
XLogP1.08
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.08
H-Bond Donors ≤ 50
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-(4-ethylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 39118723
4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 39118726
4-[4-(3-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 27306791
1-[4-[4-(aminomethyl)-2-nitrophenyl]piperazin-1-yl]ethanone
CID 98021669
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 9111963
4-[4-[3-(3-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]-3-nitrobenzaldehyde
CID 4742331
methyl (E)-3-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitrophenyl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55570134
4-(4-acetylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9279383
3-nitro-4-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde
CID 63608498
4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-nitrobenzaldehyde
CID 107223439
1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethanone;1-piperazin-1-ylethanone
CID 159833793
3-nitro-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)benzaldehyde
CID 9311020

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde (CID 4742293) is 4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde is CC(=O)N1CCN(c2ccc(C=O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde?
The InChIKey is WJGDYMAONCPKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-10(18)14-4-6-15(7-5-14)12-3-2-11(9-17)8-13(12)16(19)20/h2-3,8-9H,4-7H2,1H3.
What are the key properties of 4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde?
4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde has a molecular weight of 277.28 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde is sourced from PubChem (CID 4742293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).