1-[(5-chloro-2-nitrophenyl)methyl]piperazine-2-carboxylic acid

C12H14ClN3O4 — CID 79580067

IUPAC1-[(5-chloro-2-nitrophenyl)methyl]piperazine-2-carboxylic acid
SMILESO=C(O)C1CNCCN1Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClN3O4/c13-9-1-2-10(16(19)20)8(5-9)7-15-4-3-14-6-11(15)12(17)18/h1-2,5,11,14H,3-4,6-7H2,(H,17,18)
InChIKeyMNYPXXZXCWFVPY-UHFFFAOYSA-N
MW299.71 g/mol
LogP1.11
Rot. Bonds4

About 1-[(5-chloro-2-nitrophenyl)methyl]piperazine-2-carboxylic acid

1-[(5-chloro-2-nitrophenyl)methyl]piperazine-2-carboxylic acid (PubChem CID 79580067) has the molecular formula C12H14ClN3O4 and a molecular weight of 299.71 g/mol. Its IUPAC name is 1-[(5-chloro-2-nitrophenyl)methyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-2-nitrophenyl)methyl]piperazine-2-carboxylic acid
PubChem CID79580067
Molecular FormulaC12H14ClN3O4
Molecular Weight299.71 g/mol
Exact Mass299.07
IUPAC Name1-[(5-chloro-2-nitrophenyl)methyl]piperazine-2-carboxylic acid
SMILESO=C(O)C1CNCCN1Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClN3O4/c13-9-1-2-10(16(19)20)8(5-9)7-15-4-3-14-6-11(15)12(17)18/h1-2,5,11,14H,3-4,6-7H2,(H,17,18)
InChIKeyMNYPXXZXCWFVPY-UHFFFAOYSA-N
XLogP1.11
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 51.11
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-[(4-bromo-2-nitrophenyl)methyl]piperazine-2-carboxylic acid
CID 114382220
1-[(5-chloro-2-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120754286
1-[(4-chloro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid
CID 62101778
ethyl 1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 79556178
1-[(3-chlorophenyl)methyl]piperazine-2-carboxylic acid;hydrochloride
CID 156595749
(2R)-1-[(4-fluorophenyl)methyl]piperazine-2-carboxylic acid
CID 86329900
1-[(5-fluoro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid
CID 43443753
1-[(5-chloro-2-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 2846133
1-[(3-chloro-2-fluorophenyl)methyl]piperazine-2-carboxylic acid
CID 114488257
1-[(5-fluoro-2-nitrophenyl)methyl]azepane-2-carboxylic acid
CID 64563737
1-[(5-chloro-2-nitrophenyl)methyl]-2,5-diethylpiperazine
CID 79556979
N-[(5-chloro-2-nitrophenyl)methyl]-N-methylpyrrolidin-3-amine
CID 79579736

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-nitrophenyl)methyl]piperazine-2-carboxylic acid?
The IUPAC name of 1-[(5-chloro-2-nitrophenyl)methyl]piperazine-2-carboxylic acid (CID 79580067) is 1-[(5-chloro-2-nitrophenyl)methyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-2-nitrophenyl)methyl]piperazine-2-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-2-nitrophenyl)methyl]piperazine-2-carboxylic acid is O=C(O)C1CNCCN1Cc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[(5-chloro-2-nitrophenyl)methyl]piperazine-2-carboxylic acid?
The InChIKey is MNYPXXZXCWFVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O4/c13-9-1-2-10(16(19)20)8(5-9)7-15-4-3-14-6-11(15)12(17)18/h1-2,5,11,14H,3-4,6-7H2,(H,17,18).
What are the key properties of 1-[(5-chloro-2-nitrophenyl)methyl]piperazine-2-carboxylic acid?
1-[(5-chloro-2-nitrophenyl)methyl]piperazine-2-carboxylic acid has a molecular weight of 299.71 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-nitrophenyl)methyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 79580067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).