4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrobenzaldehyde

C13H17N3O4 — CID 39118726

IUPAC4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrobenzaldehyde
SMILESO=Cc1ccc(N2CCN(CCO)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O4/c17-8-7-14-3-5-15(6-4-14)12-2-1-11(10-18)9-13(12)16(19)20/h1-2,9-10,17H,3-8H2
InChIKeyRDJHEFRVAWGSCL-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.52
Rot. Bonds5

About 4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrobenzaldehyde

4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrobenzaldehyde (PubChem CID 39118726) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrobenzaldehyde
PubChem CID39118726
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrobenzaldehyde
SMILESO=Cc1ccc(N2CCN(CCO)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O4/c17-8-7-14-3-5-15(6-4-14)12-2-1-11(10-18)9-13(12)16(19)20/h1-2,9-10,17H,3-8H2
InChIKeyRDJHEFRVAWGSCL-UHFFFAOYSA-N
XLogP0.52
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-1,4-diazepan-1-yl]-3-nitrobenzaldehyde
CID 107223439
4-(4-ethylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 39118723
2-[4-(2-nitrophenyl)piperazin-1-yl]ethanol;hydrochloride
CID 17384295
4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 4742293
3-nitro-4-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde
CID 63608498
4-[4-(3-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 27306791
3-nitro-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)benzaldehyde
CID 9311020
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 9111963
2-[4-[6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanol
CID 6415702
5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzaldehyde
CID 114061206
4-nitro-3-piperazin-1-ylbenzaldehyde
CID 175320617
3-nitro-4-(3-oxopiperazin-1-yl)benzaldehyde
CID 9113675

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrobenzaldehyde?
The IUPAC name of 4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrobenzaldehyde (CID 39118726) is 4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrobenzaldehyde is O=Cc1ccc(N2CCN(CCO)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrobenzaldehyde?
The InChIKey is RDJHEFRVAWGSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c17-8-7-14-3-5-15(6-4-14)12-2-1-11(10-18)9-13(12)16(19)20/h1-2,9-10,17H,3-8H2.
What are the key properties of 4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrobenzaldehyde?
4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrobenzaldehyde has a molecular weight of 279.30 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrobenzaldehyde is sourced from PubChem (CID 39118726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).