1-[2-(3-nitrophenyl)acetyl]piperazine-2-carboxylic acid

C13H15N3O5 — CID 104541085

IUPAC1-[2-(3-nitrophenyl)acetyl]piperazine-2-carboxylic acid
SMILESO=C(O)C1CNCCN1C(=O)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O5/c17-12(15-5-4-14-8-11(15)13(18)19)7-9-2-1-3-10(6-9)16(20)21/h1-3,6,11,14H,4-5,7-8H2,(H,18,19)
InChIKeyRXOBGGYBOKPXKH-UHFFFAOYSA-N
MW293.28 g/mol
LogP0.02
Rot. Bonds4

About 1-[2-(3-nitrophenyl)acetyl]piperazine-2-carboxylic acid

1-[2-(3-nitrophenyl)acetyl]piperazine-2-carboxylic acid (PubChem CID 104541085) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is 1-[2-(3-nitrophenyl)acetyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-nitrophenyl)acetyl]piperazine-2-carboxylic acid
PubChem CID104541085
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name1-[2-(3-nitrophenyl)acetyl]piperazine-2-carboxylic acid
SMILESO=C(O)C1CNCCN1C(=O)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O5/c17-12(15-5-4-14-8-11(15)13(18)19)7-9-2-1-3-10(6-9)16(20)21/h1-3,6,11,14H,4-5,7-8H2,(H,18,19)
InChIKeyRXOBGGYBOKPXKH-UHFFFAOYSA-N
XLogP0.02
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 50.02
H-Bond Donors ≤ 52
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

1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone
CID 120802848
4-hydroxy-1-[2-(3-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 104540959
1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356438
1-[2-(2-hydroxyphenyl)acetyl]piperazine-2-carboxylic acid
CID 80740531
N-(azetidin-3-yl)-2-(3-nitrophenyl)acetamide
CID 113265632
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(3-nitrophenyl)ethanone
CID 104541093
1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone
CID 115737304
sodium 2-(3-nitrophenyl)acetate
CID 20571503
1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone;hydrochloride
CID 119578582
3-(3-nitrophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120730938
1-[(3aR,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-(3-nitrophenyl)ethanone
CID 124726047
2-(3-nitrophenyl)-N-(pyrrolidin-3-ylmethyl)acetamide
CID 91660403

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-nitrophenyl)acetyl]piperazine-2-carboxylic acid?
The IUPAC name of 1-[2-(3-nitrophenyl)acetyl]piperazine-2-carboxylic acid (CID 104541085) is 1-[2-(3-nitrophenyl)acetyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(3-nitrophenyl)acetyl]piperazine-2-carboxylic acid?
The canonical SMILES for 1-[2-(3-nitrophenyl)acetyl]piperazine-2-carboxylic acid is O=C(O)C1CNCCN1C(=O)Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-(3-nitrophenyl)acetyl]piperazine-2-carboxylic acid?
The InChIKey is RXOBGGYBOKPXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c17-12(15-5-4-14-8-11(15)13(18)19)7-9-2-1-3-10(6-9)16(20)21/h1-3,6,11,14H,4-5,7-8H2,(H,18,19).
What are the key properties of 1-[2-(3-nitrophenyl)acetyl]piperazine-2-carboxylic acid?
1-[2-(3-nitrophenyl)acetyl]piperazine-2-carboxylic acid has a molecular weight of 293.28 g/mol, XLogP of 0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-nitrophenyl)acetyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 104541085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).