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

C13H17N3O3 — CID 39118723

IUPAC4-(4-ethylpiperazin-1-yl)-3-nitrobenzaldehyde
SMILESCCN1CCN(c2ccc(C=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17N3O3/c1-2-14-5-7-15(8-6-14)12-4-3-11(10-17)9-13(12)16(18)19/h3-4,9-10H,2,5-8H2,1H3
InChIKeyLHQGOZFZASABJY-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.55
Rot. Bonds4

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

4-(4-ethylpiperazin-1-yl)-3-nitrobenzaldehyde (PubChem CID 39118723) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-(4-ethylpiperazin-1-yl)-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-(4-ethylpiperazin-1-yl)-3-nitrobenzaldehyde
PubChem CID39118723
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name4-(4-ethylpiperazin-1-yl)-3-nitrobenzaldehyde
SMILESCCN1CCN(c2ccc(C=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17N3O3/c1-2-14-5-7-15(8-6-14)12-4-3-11(10-17)9-13(12)16(18)19/h3-4,9-10H,2,5-8H2,1H3
InChIKeyLHQGOZFZASABJY-UHFFFAOYSA-N
XLogP1.55
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.55
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-(2-hydroxyethyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 39118726
4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 4742293
1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
CID 50879402
4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-nitrobenzaldehyde
CID 107223439
4-[4-(3-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 27306791
4-(4-ethylpiperazin-1-yl)-3-nitrobenzenesulfonamide
CID 26455707
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 9111963
1-ethyl-4-[2-nitro-4-(1,2,4-triazol-4-yl)phenyl]piperazine
CID 56737308
3-nitro-4-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde
CID 63608498
4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde
CID 9111516
3-nitro-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)benzaldehyde
CID 9311020
4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde
CID 9111628

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylpiperazin-1-yl)-3-nitrobenzaldehyde?
The IUPAC name of 4-(4-ethylpiperazin-1-yl)-3-nitrobenzaldehyde (CID 39118723) is 4-(4-ethylpiperazin-1-yl)-3-nitrobenzaldehyde.
What is the SMILES notation for 4-(4-ethylpiperazin-1-yl)-3-nitrobenzaldehyde?
The canonical SMILES for 4-(4-ethylpiperazin-1-yl)-3-nitrobenzaldehyde is CCN1CCN(c2ccc(C=O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-ethylpiperazin-1-yl)-3-nitrobenzaldehyde?
The InChIKey is LHQGOZFZASABJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-2-14-5-7-15(8-6-14)12-4-3-11(10-17)9-13(12)16(18)19/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of 4-(4-ethylpiperazin-1-yl)-3-nitrobenzaldehyde?
4-(4-ethylpiperazin-1-yl)-3-nitrobenzaldehyde has a molecular weight of 263.30 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylpiperazin-1-yl)-3-nitrobenzaldehyde is sourced from PubChem (CID 39118723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).