4-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]benzamide

C17H17BrN4O3 — CID 133307548

IUPAC4-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]benzamide
SMILESNC(=O)c1ccc(N2CCN(c3ccc(Br)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C17H17BrN4O3/c18-13-3-6-15(16(11-13)22(24)25)21-9-7-20(8-10-21)14-4-1-12(2-5-14)17(19)23/h1-6,11H,7-10H2,(H2,19,23)
InChIKeyCZYWQQNUSUHPET-UHFFFAOYSA-N
MW405.25 g/mol
LogP2.78
Rot. Bonds4

About 4-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]benzamide

4-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]benzamide (PubChem CID 133307548) has the molecular formula C17H17BrN4O3 and a molecular weight of 405.25 g/mol. Its IUPAC name is 4-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]benzamide.

Molecular Properties

Compound Name4-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]benzamide
PubChem CID133307548
Molecular FormulaC17H17BrN4O3
Molecular Weight405.25 g/mol
Exact Mass404.05
IUPAC Name4-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]benzamide
SMILESNC(=O)c1ccc(N2CCN(c3ccc(Br)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C17H17BrN4O3/c18-13-3-6-15(16(11-13)22(24)25)21-9-7-20(8-10-21)14-4-1-12(2-5-14)17(19)23/h1-6,11H,7-10H2,(H2,19,23)
InChIKeyCZYWQQNUSUHPET-UHFFFAOYSA-N
XLogP2.78
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 52.78
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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Related Compounds

[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-cyclopropylmethanone
CID 156648822
[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]urea
CID 133344994
1-(4-bromo-2-nitrophenyl)piperidin-4-one
CID 24709544
3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide
CID 3604633
4-[4-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperazin-1-yl]benzamide
CID 137271171
4-(3-hydroxyazetidin-1-yl)-3-nitrobenzamide
CID 63282677
[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-(4-methylphenyl)methanone
CID 55854855
[4-amino-1-(4-bromo-2-nitrophenyl)piperidin-4-yl]methanol
CID 133313056
N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26253023
4-[4-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]benzamide
CID 133307626
(4-bromophenyl)-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]methanone
CID 2914398
4-(4-formylpiperidin-1-yl)-3-nitrobenzamide
CID 62664330

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]benzamide?
The IUPAC name of 4-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]benzamide (CID 133307548) is 4-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]benzamide.
What is the SMILES notation for 4-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]benzamide?
The canonical SMILES for 4-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]benzamide is NC(=O)c1ccc(N2CCN(c3ccc(Br)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 4-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]benzamide?
The InChIKey is CZYWQQNUSUHPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O3/c18-13-3-6-15(16(11-13)22(24)25)21-9-7-20(8-10-21)14-4-1-12(2-5-14)17(19)23/h1-6,11H,7-10H2,(H2,19,23).
What are the key properties of 4-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]benzamide?
4-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]benzamide has a molecular weight of 405.25 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 133307548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).