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

C15H17N3O7 — CID 68508509

IUPAC2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]propanedioic acid
SMILESO=C(O)C(CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)C(=O)O
InChIInChI=1S/C15H17N3O7/c19-13(9-12(14(20)21)15(22)23)17-7-5-16(6-8-17)10-1-3-11(4-2-10)18(24)25/h1-4,12H,5-9H2,(H,20,21)(H,22,23)
InChIKeyARXZOZSAGSORQU-UHFFFAOYSA-N
MW351.31 g/mol
LogP0.42
Rot. Bonds6

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

2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]propanedioic acid (PubChem CID 68508509) has the molecular formula C15H17N3O7 and a molecular weight of 351.31 g/mol. Its IUPAC name is 2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]propanedioic acid.

Molecular Properties

Compound Name2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]propanedioic acid
PubChem CID68508509
Molecular FormulaC15H17N3O7
Molecular Weight351.31 g/mol
Exact Mass351.11
IUPAC Name2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]propanedioic acid
SMILESO=C(O)C(CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)C(=O)O
InChIInChI=1S/C15H17N3O7/c19-13(9-12(14(20)21)15(22)23)17-7-5-16(6-8-17)10-1-3-11(4-2-10)18(24)25/h1-4,12H,5-9H2,(H,20,21)(H,22,23)
InChIKeyARXZOZSAGSORQU-UHFFFAOYSA-N
XLogP0.42
TPSA141.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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

1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
4-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 79203278
1-[4-(4-nitrophenyl)piperazin-1-yl]-3-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]sulfanylpropan-1-one
CID 4166020
2-benzylsulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 3920924
2-(4-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2870850
1-[4-(4-nitrophenyl)piperazin-1-yl]undecan-1-one
CID 4640074
1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-nitrophenyl)sulfanylethanone
CID 9161002
2-(2-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 5042331
2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid
CID 43397285
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 9033152
N-hydroxy-8-[4-(4-nitrophenyl)piperazin-1-yl]-8-oxooctanamide
CID 10215842
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 9081888

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]propanedioic acid?
The IUPAC name of 2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]propanedioic acid (CID 68508509) is 2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]propanedioic acid.
What is the SMILES notation for 2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]propanedioic acid?
The canonical SMILES for 2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]propanedioic acid is O=C(O)C(CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)C(=O)O.
What is the InChIKey of 2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]propanedioic acid?
The InChIKey is ARXZOZSAGSORQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O7/c19-13(9-12(14(20)21)15(22)23)17-7-5-16(6-8-17)10-1-3-11(4-2-10)18(24)25/h1-4,12H,5-9H2,(H,20,21)(H,22,23).
What are the key properties of 2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]propanedioic acid?
2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]propanedioic acid has a molecular weight of 351.31 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]propanedioic acid is sourced from PubChem (CID 68508509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).