1-[4-(3-amino-4-nitrophenyl)piperazin-1-yl]ethanone

C12H16N4O3 — CID 3116829

IUPAC1-[4-(3-amino-4-nitrophenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc([N+](=O)[O-])c(N)c2)CC1
InChIInChI=1S/C12H16N4O3/c1-9(17)14-4-6-15(7-5-14)10-2-3-12(16(18)19)11(13)8-10/h2-3,8H,4-7,13H2,1H3
InChIKeyKYSIZBKIGWHFKZ-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.85
Rot. Bonds2

About 1-[4-(3-amino-4-nitrophenyl)piperazin-1-yl]ethanone

1-[4-(3-amino-4-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 3116829) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-[4-(3-amino-4-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-amino-4-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID3116829
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name1-[4-(3-amino-4-nitrophenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc([N+](=O)[O-])c(N)c2)CC1
InChIInChI=1S/C12H16N4O3/c1-9(17)14-4-6-15(7-5-14)10-2-3-12(16(18)19)11(13)8-10/h2-3,8H,4-7,13H2,1H3
InChIKeyKYSIZBKIGWHFKZ-UHFFFAOYSA-N
XLogP0.85
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 1-[4-(3-amino-4-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(3-amino-4-nitrophenyl)piperazin-1-yl]ethanone (CID 3116829) is 1-[4-(3-amino-4-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3-amino-4-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(3-amino-4-nitrophenyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(N)c2)CC1.
What is the InChIKey of 1-[4-(3-amino-4-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is KYSIZBKIGWHFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-9(17)14-4-6-15(7-5-14)10-2-3-12(16(18)19)11(13)8-10/h2-3,8H,4-7,13H2,1H3.
What are the key properties of 1-[4-(3-amino-4-nitrophenyl)piperazin-1-yl]ethanone?
1-[4-(3-amino-4-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 264.28 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-4-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 3116829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).