N-(4-bromo-2-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide

C13H17BrN4O3 — CID 2960747

IUPACN-(4-bromo-2-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide
SMILESCN1CCN(CC(=O)Nc2ccc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17BrN4O3/c1-16-4-6-17(7-5-16)9-13(19)15-11-3-2-10(14)8-12(11)18(20)21/h2-3,8H,4-7,9H2,1H3,(H,15,19)
InChIKeyZCLYVHSOKXDOKX-UHFFFAOYSA-N
MW357.21 g/mol
LogP1.54
Rot. Bonds4

About N-(4-bromo-2-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide

N-(4-bromo-2-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 2960747) has the molecular formula C13H17BrN4O3 and a molecular weight of 357.21 g/mol. Its IUPAC name is N-(4-bromo-2-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide
PubChem CID2960747
Molecular FormulaC13H17BrN4O3
Molecular Weight357.21 g/mol
Exact Mass356.05
IUPAC NameN-(4-bromo-2-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide
SMILESCN1CCN(CC(=O)Nc2ccc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17BrN4O3/c1-16-4-6-17(7-5-16)9-13(19)15-11-3-2-10(14)8-12(11)18(20)21/h2-3,8H,4-7,9H2,1H3,(H,15,19)
InChIKeyZCLYVHSOKXDOKX-UHFFFAOYSA-N
XLogP1.54
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.21
LogP ≤ 51.54
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 N-(4-bromo-2-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide?
The IUPAC name of N-(4-bromo-2-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide (CID 2960747) is N-(4-bromo-2-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-(4-bromo-2-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for N-(4-bromo-2-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide is CN1CCN(CC(=O)Nc2ccc(Br)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-(4-bromo-2-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is ZCLYVHSOKXDOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O3/c1-16-4-6-17(7-5-16)9-13(19)15-11-3-2-10(14)8-12(11)18(20)21/h2-3,8H,4-7,9H2,1H3,(H,15,19).
What are the key properties of N-(4-bromo-2-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide?
N-(4-bromo-2-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 357.21 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 2960747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).