1-(2,6-dichloro-4-nitrophenyl)piperazine-2-carboxylic acid

C11H11Cl2N3O4 — CID 106891819

IUPAC1-(2,6-dichloro-4-nitrophenyl)piperazine-2-carboxylic acid
SMILESO=C(O)C1CNCCN1c1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H11Cl2N3O4/c12-7-3-6(16(19)20)4-8(13)10(7)15-2-1-14-5-9(15)11(17)18/h3-4,9,14H,1-2,5H2,(H,17,18)
InChIKeyMIJIBPAUZSUFTL-UHFFFAOYSA-N
MW320.13 g/mol
LogP1.76
Rot. Bonds3

About 1-(2,6-dichloro-4-nitrophenyl)piperazine-2-carboxylic acid

1-(2,6-dichloro-4-nitrophenyl)piperazine-2-carboxylic acid (PubChem CID 106891819) has the molecular formula C11H11Cl2N3O4 and a molecular weight of 320.13 g/mol. Its IUPAC name is 1-(2,6-dichloro-4-nitrophenyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,6-dichloro-4-nitrophenyl)piperazine-2-carboxylic acid
PubChem CID106891819
Molecular FormulaC11H11Cl2N3O4
Molecular Weight320.13 g/mol
Exact Mass319.01
IUPAC Name1-(2,6-dichloro-4-nitrophenyl)piperazine-2-carboxylic acid
SMILESO=C(O)C1CNCCN1c1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H11Cl2N3O4/c12-7-3-6(16(19)20)4-8(13)10(7)15-2-1-14-5-9(15)11(17)18/h3-4,9,14H,1-2,5H2,(H,17,18)
InChIKeyMIJIBPAUZSUFTL-UHFFFAOYSA-N
XLogP1.76
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 51.76
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-(5-cyano-3-nitro-2-pyridinyl)piperazine-2-carboxylic acid
CID 103472391
(2R)-1-(2-chloro-4-nitrophenyl)-2-methylpiperazine
CID 66835625
[1-(2,6-dichloro-4-nitrophenyl)pyrazol-3-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119471355
2-(azepan-1-yl)-3-chloro-5-nitrobenzoic acid
CID 107189758
1-(2,6-dichloro-4-nitrophenyl)piperidine-3-carboxylic acid
CID 106891078
1-[(5-chloro-2-nitrophenyl)methyl]piperazine-2-carboxylic acid
CID 79580067
1-[2-(3-nitrophenyl)acetyl]piperazine-2-carboxylic acid
CID 104541085
3-chloro-2-(3,5-dioxopiperazin-1-yl)-5-nitrobenzoic acid
CID 107190895
1-(5-chloro-2-methylphenyl)piperazine-2-carboxylic acid
CID 83488497
3-chloro-2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid
CID 107189705
(3R)-1-(2,6-dichloro-4-nitrophenyl)pyrrolidin-3-ol
CID 103952620
(2R)-1-(2-chloro-6-methylpyrimidin-4-yl)piperazine-2-carboxylic acid
CID 97162747

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-4-nitrophenyl)piperazine-2-carboxylic acid?
The IUPAC name of 1-(2,6-dichloro-4-nitrophenyl)piperazine-2-carboxylic acid (CID 106891819) is 1-(2,6-dichloro-4-nitrophenyl)piperazine-2-carboxylic acid.
What is the SMILES notation for 1-(2,6-dichloro-4-nitrophenyl)piperazine-2-carboxylic acid?
The canonical SMILES for 1-(2,6-dichloro-4-nitrophenyl)piperazine-2-carboxylic acid is O=C(O)C1CNCCN1c1c(Cl)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 1-(2,6-dichloro-4-nitrophenyl)piperazine-2-carboxylic acid?
The InChIKey is MIJIBPAUZSUFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N3O4/c12-7-3-6(16(19)20)4-8(13)10(7)15-2-1-14-5-9(15)11(17)18/h3-4,9,14H,1-2,5H2,(H,17,18).
What are the key properties of 1-(2,6-dichloro-4-nitrophenyl)piperazine-2-carboxylic acid?
1-(2,6-dichloro-4-nitrophenyl)piperazine-2-carboxylic acid has a molecular weight of 320.13 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-4-nitrophenyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 106891819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).