(2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperazine

C12H16BrN3O2 — CID 82761275

IUPAC(2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperazine
SMILESC[C@@H]1CNCCN1Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H16BrN3O2/c1-9-7-14-4-5-15(9)8-10-2-3-11(16(17)18)6-12(10)13/h2-3,6,9,14H,4-5,7-8H2,1H3/t9-/m1/s1
InChIKeyWVAFZHPOSHYQPW-SECBINFHSA-N
MW314.18 g/mol
LogP2.15
Rot. Bonds3

About (2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperazine

(2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperazine (PubChem CID 82761275) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is (2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperazine.

Molecular Properties

Compound Name(2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperazine
PubChem CID82761275
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name(2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperazine
SMILESC[C@@H]1CNCCN1Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H16BrN3O2/c1-9-7-14-4-5-15(9)8-10-2-3-11(16(17)18)6-12(10)13/h2-3,6,9,14H,4-5,7-8H2,1H3/t9-/m1/s1
InChIKeyWVAFZHPOSHYQPW-SECBINFHSA-N
XLogP2.15
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperidine
CID 95910894
1-[(2-bromo-4-nitrophenyl)methyl]piperazine
CID 60795735
(2S)-1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpiperazine
CID 107350328
4-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-nitrobenzamide
CID 82713213
1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79370444
(2R)-2-methyl-1-[3-(4-nitrophenyl)propyl]piperazine
CID 170459835
(2R)-2-methyl-1-[2-(4-nitrophenoxy)ethyl]piperazine
CID 95656887
1-[(5-bromo-2-methylphenyl)methyl]-2-methylpiperazine
CID 83558611
1-[(2-bromo-5-methoxyphenyl)methyl]-2-methylpiperazine
CID 65323068
3-[(2-bromo-4-nitrophenyl)methyl]piperidin-4-one
CID 114451590
1-[(2-bromo-4-nitrophenyl)methyl]-4-methylpiperidin-3-ol
CID 104926833
1-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol
CID 114338607

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperazine?
The IUPAC name of (2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperazine (CID 82761275) is (2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperazine.
What is the SMILES notation for (2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperazine?
The canonical SMILES for (2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperazine is C[C@@H]1CNCCN1Cc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of (2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperazine?
The InChIKey is WVAFZHPOSHYQPW-SECBINFHSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c1-9-7-14-4-5-15(9)8-10-2-3-11(16(17)18)6-12(10)13/h2-3,6,9,14H,4-5,7-8H2,1H3/t9-/m1/s1.
What are the key properties of (2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperazine?
(2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperazine has a molecular weight of 314.18 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperazine is sourced from PubChem (CID 82761275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).