3-nitro-4-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde

C14H19N3O3 — CID 63608498

IUPAC3-nitro-4-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde
SMILESCN1CCN(c2ccc(C=O)cc2[N+](=O)[O-])CC1(C)C
InChIInChI=1S/C14H19N3O3/c1-14(2)10-16(7-6-15(14)3)12-5-4-11(9-18)8-13(12)17(19)20/h4-5,8-9H,6-7,10H2,1-3H3
InChIKeyWLFDLIMYMGSNHI-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.94
Rot. Bonds3

About 3-nitro-4-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde

3-nitro-4-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde (PubChem CID 63608498) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-nitro-4-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde.

Molecular Properties

Compound Name3-nitro-4-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde
PubChem CID63608498
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name3-nitro-4-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde
SMILESCN1CCN(c2ccc(C=O)cc2[N+](=O)[O-])CC1(C)C
InChIInChI=1S/C14H19N3O3/c1-14(2)10-16(7-6-15(14)3)12-5-4-11(9-18)8-13(12)17(19)20/h4-5,8-9H,6-7,10H2,1-3H3
InChIKeyWLFDLIMYMGSNHI-UHFFFAOYSA-N
XLogP1.94
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.94
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-(2-hydroxyethyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 39118726
5-nitro-2-(3,3,4-trimethylpiperazin-1-yl)benzonitrile
CID 115501219
4-[4-(3-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 27306791
4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-nitrobenzaldehyde
CID 107223439
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
3-nitro-4-(3-oxopiperazin-1-yl)benzaldehyde
CID 9113675
4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde
CID 9111628
4-[4-[1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]-3-nitrobenzaldehyde
CID 4742344
4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-nitrobenzaldehyde
CID 112626090

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde?
The IUPAC name of 3-nitro-4-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde (CID 63608498) is 3-nitro-4-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde.
What is the SMILES notation for 3-nitro-4-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde?
The canonical SMILES for 3-nitro-4-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde is CN1CCN(c2ccc(C=O)cc2[N+](=O)[O-])CC1(C)C.
What is the InChIKey of 3-nitro-4-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde?
The InChIKey is WLFDLIMYMGSNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-14(2)10-16(7-6-15(14)3)12-5-4-11(9-18)8-13(12)17(19)20/h4-5,8-9H,6-7,10H2,1-3H3.
What are the key properties of 3-nitro-4-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde?
3-nitro-4-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde has a molecular weight of 277.32 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde is sourced from PubChem (CID 63608498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).