1-[4-(3-amino-5-nitrophenyl)piperazin-1-yl]ethanone

C12H16N4O3 — CID 80766964

IUPAC1-[4-(3-amino-5-nitrophenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(N)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C12H16N4O3/c1-9(17)14-2-4-15(5-3-14)11-6-10(13)7-12(8-11)16(18)19/h6-8H,2-5,13H2,1H3
InChIKeyYGVOTXAMRZAACT-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.85
Rot. Bonds2

About 1-[4-(3-amino-5-nitrophenyl)piperazin-1-yl]ethanone

1-[4-(3-amino-5-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 80766964) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 1-[4-(3-amino-5-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-amino-5-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID80766964
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name1-[4-(3-amino-5-nitrophenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(N)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C12H16N4O3/c1-9(17)14-2-4-15(5-3-14)11-6-10(13)7-12(8-11)16(18)19/h6-8H,2-5,13H2,1H3
InChIKeyYGVOTXAMRZAACT-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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Related Compounds

3-(8-azaspiro[4.5]decan-8-yl)-5-nitroaniline
CID 80810846
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-nitroaniline
CID 113336395
1-[4-(3,4-diaminophenyl)piperazin-1-yl]ethanone
CID 14911026
3-(2,6-dimethylmorpholin-4-yl)-5-nitroaniline
CID 80764863
1-(3-amino-5-nitrophenyl)piperidin-3-ol
CID 80779870
1-[4-(6-chloro-4-nitro-2-pyridinyl)piperazin-1-yl]ethanone
CID 113345967
3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]but-2-en-1-one
CID 9161129
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
3-(2-ethylmorpholin-4-yl)-5-nitroaniline
CID 80788603
1-(3-amino-5-nitrophenyl)-N,N,4-trimethylpyrrolidin-3-amine
CID 81470097
1-[4-(3-fluoro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 21278913
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-nitroaniline
CID 82753181

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-5-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(3-amino-5-nitrophenyl)piperazin-1-yl]ethanone (CID 80766964) is 1-[4-(3-amino-5-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3-amino-5-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(3-amino-5-nitrophenyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(N)cc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-[4-(3-amino-5-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is YGVOTXAMRZAACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-9(17)14-2-4-15(5-3-14)11-6-10(13)7-12(8-11)16(18)19/h6-8H,2-5,13H2,1H3.
What are the key properties of 1-[4-(3-amino-5-nitrophenyl)piperazin-1-yl]ethanone?
1-[4-(3-amino-5-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-5-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 80766964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).