5-(2,4-dimethylpiperazin-1-yl)-2-nitrobenzaldehyde

C13H17N3O3 — CID 114087226

IUPAC5-(2,4-dimethylpiperazin-1-yl)-2-nitrobenzaldehyde
SMILESCC1CN(C)CCN1c1ccc([N+](=O)[O-])c(C=O)c1
InChIInChI=1S/C13H17N3O3/c1-10-8-14(2)5-6-15(10)12-3-4-13(16(18)19)11(7-12)9-17/h3-4,7,9-10H,5-6,8H2,1-2H3
InChIKeyCBQQJWWCLIJTJG-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.55
Rot. Bonds3

About 5-(2,4-dimethylpiperazin-1-yl)-2-nitrobenzaldehyde

5-(2,4-dimethylpiperazin-1-yl)-2-nitrobenzaldehyde (PubChem CID 114087226) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 5-(2,4-dimethylpiperazin-1-yl)-2-nitrobenzaldehyde.

Molecular Properties

Compound Name5-(2,4-dimethylpiperazin-1-yl)-2-nitrobenzaldehyde
PubChem CID114087226
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name5-(2,4-dimethylpiperazin-1-yl)-2-nitrobenzaldehyde
SMILESCC1CN(C)CCN1c1ccc([N+](=O)[O-])c(C=O)c1
InChIInChI=1S/C13H17N3O3/c1-10-8-14(2)5-6-15(10)12-3-4-13(16(18)19)11(7-12)9-17/h3-4,7,9-10H,5-6,8H2,1-2H3
InChIKeyCBQQJWWCLIJTJG-UHFFFAOYSA-N
XLogP1.55
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethylpiperazin-1-yl)-2-nitrobenzaldehyde?
The IUPAC name of 5-(2,4-dimethylpiperazin-1-yl)-2-nitrobenzaldehyde (CID 114087226) is 5-(2,4-dimethylpiperazin-1-yl)-2-nitrobenzaldehyde.
What is the SMILES notation for 5-(2,4-dimethylpiperazin-1-yl)-2-nitrobenzaldehyde?
The canonical SMILES for 5-(2,4-dimethylpiperazin-1-yl)-2-nitrobenzaldehyde is CC1CN(C)CCN1c1ccc([N+](=O)[O-])c(C=O)c1.
What is the InChIKey of 5-(2,4-dimethylpiperazin-1-yl)-2-nitrobenzaldehyde?
The InChIKey is CBQQJWWCLIJTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-10-8-14(2)5-6-15(10)12-3-4-13(16(18)19)11(7-12)9-17/h3-4,7,9-10H,5-6,8H2,1-2H3.
What are the key properties of 5-(2,4-dimethylpiperazin-1-yl)-2-nitrobenzaldehyde?
5-(2,4-dimethylpiperazin-1-yl)-2-nitrobenzaldehyde has a molecular weight of 263.30 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethylpiperazin-1-yl)-2-nitrobenzaldehyde is sourced from PubChem (CID 114087226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).