3-nitro-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)benzaldehyde

C16H17N4O3+ — CID 9311020

IUPAC3-nitro-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)benzaldehyde
SMILESO=Cc1ccc(N2CCN(c3cccc[nH+]3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16N4O3/c21-12-13-4-5-14(15(11-13)20(22)23)18-7-9-19(10-8-18)16-3-1-2-6-17-16/h1-6,11-12H,7-10H2/p+1
InChIKeyTWYIKMRSXBDRTA-UHFFFAOYSA-O
MW313.34 g/mol
LogP1.55
Rot. Bonds4

About 3-nitro-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)benzaldehyde

3-nitro-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)benzaldehyde (PubChem CID 9311020) has the molecular formula C16H17N4O3+ and a molecular weight of 313.34 g/mol. Its IUPAC name is 3-nitro-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)benzaldehyde.

Molecular Properties

Compound Name3-nitro-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)benzaldehyde
PubChem CID9311020
Molecular FormulaC16H17N4O3+
Molecular Weight313.34 g/mol
Exact Mass313.13
IUPAC Name3-nitro-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)benzaldehyde
SMILESO=Cc1ccc(N2CCN(c3cccc[nH+]3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16N4O3/c21-12-13-4-5-14(15(11-13)20(22)23)18-7-9-19(10-8-18)16-3-1-2-6-17-16/h1-6,11-12H,7-10H2/p+1
InChIKeyTWYIKMRSXBDRTA-UHFFFAOYSA-O
XLogP1.55
TPSA80.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
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

3-nitro-4-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]benzaldehyde
CID 9184212
4-(4-ethylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 39118723
4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 4742293
4-[4-(3-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 27306791
4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 39118726
3-nitro-4-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]benzaldehyde
CID 9111565
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 9111963
3-nitro-4-(3-oxopiperazin-1-yl)benzaldehyde
CID 9113675
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
3-nitro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde
CID 82856793
4-nitro-3-piperazin-1-ylbenzaldehyde
CID 175320617

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)benzaldehyde?
The IUPAC name of 3-nitro-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)benzaldehyde (CID 9311020) is 3-nitro-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)benzaldehyde.
What is the SMILES notation for 3-nitro-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)benzaldehyde?
The canonical SMILES for 3-nitro-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)benzaldehyde is O=Cc1ccc(N2CCN(c3cccc[nH+]3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)benzaldehyde?
The InChIKey is TWYIKMRSXBDRTA-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16N4O3/c21-12-13-4-5-14(15(11-13)20(22)23)18-7-9-19(10-8-18)16-3-1-2-6-17-16/h1-6,11-12H,7-10H2/p+1.
What are the key properties of 3-nitro-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)benzaldehyde?
3-nitro-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)benzaldehyde has a molecular weight of 313.34 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 3-nitro-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)benzaldehyde is sourced from PubChem (CID 9311020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).