4-[4-(3-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde

C18H19N3O3 — CID 27306791

IUPAC4-[4-(3-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde
SMILESCc1cccc(N2CCN(c3ccc(C=O)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C18H19N3O3/c1-14-3-2-4-16(11-14)19-7-9-20(10-8-19)17-6-5-15(13-22)12-18(17)21(23)24/h2-6,11-13H,7-10H2,1H3
InChIKeyHXMZWJUNGYZDNB-UHFFFAOYSA-N
MW325.37 g/mol
LogP3.04
Rot. Bonds4

About 4-[4-(3-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde

4-[4-(3-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde (PubChem CID 27306791) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 4-[4-(3-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[4-(3-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde
PubChem CID27306791
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name4-[4-(3-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde
SMILESCc1cccc(N2CCN(c3ccc(C=O)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C18H19N3O3/c1-14-3-2-4-16(11-14)19-7-9-20(10-8-19)17-6-5-15(13-22)12-18(17)21(23)24/h2-6,11-13H,7-10H2,1H3
InChIKeyHXMZWJUNGYZDNB-UHFFFAOYSA-N
XLogP3.04
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.04
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-acetylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 4742293
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 9111963
3-nitro-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)benzaldehyde
CID 9311020
4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 39118726
4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde
CID 9111628
3-nitro-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]benzaldehyde
CID 9111565
3-nitro-4-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde
CID 63608498
4-[4-[1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]-3-nitrobenzaldehyde
CID 4742344
4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-nitrobenzaldehyde
CID 107223439
4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-nitrobenzaldehyde
CID 112626090
4-[4-[3-(3-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]-3-nitrobenzaldehyde
CID 4742331

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde?
The IUPAC name of 4-[4-(3-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde (CID 27306791) is 4-[4-(3-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[4-(3-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[4-(3-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde is Cc1cccc(N2CCN(c3ccc(C=O)cc3[N+](=O)[O-])CC2)c1.
What is the InChIKey of 4-[4-(3-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde?
The InChIKey is HXMZWJUNGYZDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-14-3-2-4-16(11-14)19-7-9-20(10-8-19)17-6-5-15(13-22)12-18(17)21(23)24/h2-6,11-13H,7-10H2,1H3.
What are the key properties of 4-[4-(3-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde?
4-[4-(3-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde has a molecular weight of 325.37 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde is sourced from PubChem (CID 27306791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).