(2R)-2-amino-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one

C13H18N4O3 — CID 78973438

IUPAC(2R)-2-amino-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
SMILESC[C@@H](N)C(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H18N4O3/c1-10(14)13(18)16-8-6-15(7-9-16)11-4-2-3-5-12(11)17(19)20/h2-5,10H,6-9,14H2,1H3/t10-/m1/s1
InChIKeyGHQCVEGHHWIIIK-SNVBAGLBSA-N
MW278.31 g/mol
LogP0.59
Rot. Bonds3

About (2R)-2-amino-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one

(2R)-2-amino-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one (PubChem CID 78973438) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is (2R)-2-amino-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
PubChem CID78973438
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name(2R)-2-amino-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
SMILESC[C@@H](N)C(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H18N4O3/c1-10(14)13(18)16-8-6-15(7-9-16)11-4-2-3-5-12(11)17(19)20/h2-5,10H,6-9,14H2,1H3/t10-/m1/s1
InChIKeyGHQCVEGHHWIIIK-SNVBAGLBSA-N
XLogP0.59
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.59
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

2-chloro-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 43346839
2-amino-3-methoxy-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120983662
2-amino-2-(4-methylphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120666638
2-amino-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 61260513
(2S)-2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-one
CID 28933878
2-butylsulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 60546149
(2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]propanoic acid
CID 94397062
(2S)-2-amino-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119827006
N-[4-(2-methylpropanoylamino)phenyl]-4-(2-nitrophenyl)piperazine-1-carboxamide
CID 55698823
(2R)-2-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 15549623
1-[4-(2-methyl-3-nitrophenyl)piperazin-1-yl]ethanone
CID 68592977
N-[(2S)-3-methyl-1-[4-(2-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 29220848

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-amino-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one (CID 78973438) is (2R)-2-amino-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-amino-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-amino-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one is C[C@@H](N)C(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of (2R)-2-amino-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is GHQCVEGHHWIIIK-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-10(14)13(18)16-8-6-15(7-9-16)11-4-2-3-5-12(11)17(19)20/h2-5,10H,6-9,14H2,1H3/t10-/m1/s1.
What are the key properties of (2R)-2-amino-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one?
(2R)-2-amino-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 278.31 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 78973438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).