N-(4-nitrophenyl)-2-(3-oxopiperazin-2-yl)acetamide

C12H14N4O4 — CID 2951450

IUPACN-(4-nitrophenyl)-2-(3-oxopiperazin-2-yl)acetamide
SMILESO=C(CC1NCCNC1=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N4O4/c17-11(7-10-12(18)14-6-5-13-10)15-8-1-3-9(4-2-8)16(19)20/h1-4,10,13H,5-7H2,(H,14,18)(H,15,17)
InChIKeyRVIJHYPVAVITQN-UHFFFAOYSA-N
MW278.27 g/mol
LogP0.01
Rot. Bonds4

About N-(4-nitrophenyl)-2-(3-oxopiperazin-2-yl)acetamide

N-(4-nitrophenyl)-2-(3-oxopiperazin-2-yl)acetamide (PubChem CID 2951450) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is N-(4-nitrophenyl)-2-(3-oxopiperazin-2-yl)acetamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-2-(3-oxopiperazin-2-yl)acetamide
PubChem CID2951450
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC NameN-(4-nitrophenyl)-2-(3-oxopiperazin-2-yl)acetamide
SMILESO=C(CC1NCCNC1=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N4O4/c17-11(7-10-12(18)14-6-5-13-10)15-8-1-3-9(4-2-8)16(19)20/h1-4,10,13H,5-7H2,(H,14,18)(H,15,17)
InChIKeyRVIJHYPVAVITQN-UHFFFAOYSA-N
XLogP0.01
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 50.01
H-Bond Donors ≤ 53
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-nitrophenyl)-2-(3-oxopiperazin-2-yl)acetamide?
The IUPAC name of N-(4-nitrophenyl)-2-(3-oxopiperazin-2-yl)acetamide (CID 2951450) is N-(4-nitrophenyl)-2-(3-oxopiperazin-2-yl)acetamide.
What is the SMILES notation for N-(4-nitrophenyl)-2-(3-oxopiperazin-2-yl)acetamide?
The canonical SMILES for N-(4-nitrophenyl)-2-(3-oxopiperazin-2-yl)acetamide is O=C(CC1NCCNC1=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(4-nitrophenyl)-2-(3-oxopiperazin-2-yl)acetamide?
The InChIKey is RVIJHYPVAVITQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c17-11(7-10-12(18)14-6-5-13-10)15-8-1-3-9(4-2-8)16(19)20/h1-4,10,13H,5-7H2,(H,14,18)(H,15,17).
What are the key properties of N-(4-nitrophenyl)-2-(3-oxopiperazin-2-yl)acetamide?
N-(4-nitrophenyl)-2-(3-oxopiperazin-2-yl)acetamide has a molecular weight of 278.27 g/mol, XLogP of 0.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-2-(3-oxopiperazin-2-yl)acetamide is sourced from PubChem (CID 2951450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).