1-[(4-bromo-2-nitrophenyl)methyl]piperazine-2-carboxylic acid

C12H14BrN3O4 — CID 114382220

IUPAC1-[(4-bromo-2-nitrophenyl)methyl]piperazine-2-carboxylic acid
SMILESO=C(O)C1CNCCN1Cc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrN3O4/c13-9-2-1-8(10(5-9)16(19)20)7-15-4-3-14-6-11(15)12(17)18/h1-2,5,11,14H,3-4,6-7H2,(H,17,18)
InChIKeyLOTUWDZFFCAZDD-UHFFFAOYSA-N
MW344.17 g/mol
LogP1.22
Rot. Bonds4

About 1-[(4-bromo-2-nitrophenyl)methyl]piperazine-2-carboxylic acid

1-[(4-bromo-2-nitrophenyl)methyl]piperazine-2-carboxylic acid (PubChem CID 114382220) has the molecular formula C12H14BrN3O4 and a molecular weight of 344.17 g/mol. Its IUPAC name is 1-[(4-bromo-2-nitrophenyl)methyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-2-nitrophenyl)methyl]piperazine-2-carboxylic acid
PubChem CID114382220
Molecular FormulaC12H14BrN3O4
Molecular Weight344.17 g/mol
Exact Mass343.02
IUPAC Name1-[(4-bromo-2-nitrophenyl)methyl]piperazine-2-carboxylic acid
SMILESO=C(O)C1CNCCN1Cc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrN3O4/c13-9-2-1-8(10(5-9)16(19)20)7-15-4-3-14-6-11(15)12(17)18/h1-2,5,11,14H,3-4,6-7H2,(H,17,18)
InChIKeyLOTUWDZFFCAZDD-UHFFFAOYSA-N
XLogP1.22
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.17
LogP ≤ 51.22
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-chloro-2-nitrophenyl)methyl]piperazine-2-carboxylic acid
CID 79580067
1-[(4-chloro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid
CID 62101778
4-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-nitrobenzamide
CID 82713213
2-[4-[(4-bromo-2-nitrophenyl)methyl]piperazin-1-yl]acetic acid
CID 114382038
[1-[(4-bromo-2-nitrophenyl)methyl]piperidin-2-yl]methanamine
CID 114382185
3-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 114382509
1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol
CID 114382874
(2R)-1-[(4-fluorophenyl)methyl]piperazine-2-carboxylic acid
CID 86329900
1-[(3-chloro-2-fluorophenyl)methyl]piperazine-2-carboxylic acid
CID 114488257
ethyl 1-[(5-bromo-2-hydroxyphenyl)methyl]piperazine-2-carboxylate
CID 104869656
4-bromo-2-nitrobenzoic acid;piperidine
CID 157164606
1-[(4-bromo-2-nitrophenyl)methyl]piperidin-4-one
CID 114381606

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-nitrophenyl)methyl]piperazine-2-carboxylic acid?
The IUPAC name of 1-[(4-bromo-2-nitrophenyl)methyl]piperazine-2-carboxylic acid (CID 114382220) is 1-[(4-bromo-2-nitrophenyl)methyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-2-nitrophenyl)methyl]piperazine-2-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-2-nitrophenyl)methyl]piperazine-2-carboxylic acid is O=C(O)C1CNCCN1Cc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(4-bromo-2-nitrophenyl)methyl]piperazine-2-carboxylic acid?
The InChIKey is LOTUWDZFFCAZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O4/c13-9-2-1-8(10(5-9)16(19)20)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-[(4-bromo-2-nitrophenyl)methyl]piperazine-2-carboxylic acid?
1-[(4-bromo-2-nitrophenyl)methyl]piperazine-2-carboxylic acid has a molecular weight of 344.17 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-nitrophenyl)methyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 114382220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).