2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid

C12H15N3O4 — CID 43397285

IUPAC2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C12H15N3O4/c16-12(17)9-13-5-7-14(8-6-13)10-1-3-11(4-2-10)15(18)19/h1-4H,5-9H2,(H,16,17)
InChIKeyNBKQTSRZULEQSL-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.80
Rot. Bonds4

About 2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid

2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid (PubChem CID 43397285) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid
PubChem CID43397285
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C12H15N3O4/c16-12(17)9-13-5-7-14(8-6-13)10-1-3-11(4-2-10)15(18)19/h1-4H,5-9H2,(H,16,17)
InChIKeyNBKQTSRZULEQSL-UHFFFAOYSA-N
XLogP0.80
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 22198584
N-ethyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 36727936
N-cyclopropyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 22198597
N-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9347535
2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
CID 28913887
(2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 66710890
2-methylidene-14-[4-(4-nitrophenyl)piperazin-1-yl]tetradecanoic acid
CID 23171931
2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 87019545
ethyl 4-[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]piperazine-1-carboxylate
CID 8590983
1-(2,2-diphenylethyl)-4-(4-nitrophenyl)piperazine
CID 2845900
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 27173385
N-(3,4-difluorophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 8590859

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid (CID 43397285) is 2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid is O=C(O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid?
The InChIKey is NBKQTSRZULEQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c16-12(17)9-13-5-7-14(8-6-13)10-1-3-11(4-2-10)15(18)19/h1-4H,5-9H2,(H,16,17).
What are the key properties of 2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid?
2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid has a molecular weight of 265.27 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 43397285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).