4-(4-acetylpiperazin-1-yl)-3-nitrobenzamide

C13H16N4O4 — CID 4969162

IUPAC4-(4-acetylpiperazin-1-yl)-3-nitrobenzamide
SMILESCC(=O)N1CCN(c2ccc(C(N)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H16N4O4/c1-9(18)15-4-6-16(7-5-15)11-3-2-10(13(14)19)8-12(11)17(20)21/h2-3,8H,4-7H2,1H3,(H2,14,19)
InChIKeyLPQCLPKEQBGEMW-UHFFFAOYSA-N
MW292.30 g/mol
LogP0.36
Rot. Bonds3

About 4-(4-acetylpiperazin-1-yl)-3-nitrobenzamide

4-(4-acetylpiperazin-1-yl)-3-nitrobenzamide (PubChem CID 4969162) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-3-nitrobenzamide
PubChem CID4969162
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name4-(4-acetylpiperazin-1-yl)-3-nitrobenzamide
SMILESCC(=O)N1CCN(c2ccc(C(N)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H16N4O4/c1-9(18)15-4-6-16(7-5-15)11-3-2-10(13(14)19)8-12(11)17(20)21/h2-3,8H,4-7H2,1H3,(H2,14,19)
InChIKeyLPQCLPKEQBGEMW-UHFFFAOYSA-N
XLogP0.36
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 4-(4-acetylpiperazin-1-yl)-3-nitrobenzamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-3-nitrobenzamide (CID 4969162) is 4-(4-acetylpiperazin-1-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-3-nitrobenzamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-3-nitrobenzamide is CC(=O)N1CCN(c2ccc(C(N)=O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-3-nitrobenzamide?
The InChIKey is LPQCLPKEQBGEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-9(18)15-4-6-16(7-5-15)11-3-2-10(13(14)19)8-12(11)17(20)21/h2-3,8H,4-7H2,1H3,(H2,14,19).
What are the key properties of 4-(4-acetylpiperazin-1-yl)-3-nitrobenzamide?
4-(4-acetylpiperazin-1-yl)-3-nitrobenzamide has a molecular weight of 292.30 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 4969162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).