1-[(5-bromo-2-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine

C16H17BrN4O2 — CID 133302553

IUPAC1-[(5-bromo-2-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3ccc(Br)cn3)CC2)cc1
InChIInChI=1S/C16H17BrN4O2/c17-13-1-2-14(18-11-13)12-19-7-9-20(10-8-19)15-3-5-16(6-4-15)21(22)23/h1-6,11H,7-10,12H2
InChIKeyNTWJUWCLOMJNPC-UHFFFAOYSA-N
MW377.24 g/mol
LogP3.07
Rot. Bonds4

About 1-[(5-bromo-2-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine

1-[(5-bromo-2-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine (PubChem CID 133302553) has the molecular formula C16H17BrN4O2 and a molecular weight of 377.24 g/mol. Its IUPAC name is 1-[(5-bromo-2-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-[(5-bromo-2-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine
PubChem CID133302553
Molecular FormulaC16H17BrN4O2
Molecular Weight377.24 g/mol
Exact Mass376.05
IUPAC Name1-[(5-bromo-2-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3ccc(Br)cn3)CC2)cc1
InChIInChI=1S/C16H17BrN4O2/c17-13-1-2-14(18-11-13)12-19-7-9-20(10-8-19)15-3-5-16(6-4-15)21(22)23/h1-6,11H,7-10,12H2
InChIKeyNTWJUWCLOMJNPC-UHFFFAOYSA-N
XLogP3.07
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]pyrimidine
CID 133302563
[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methanamine
CID 59047037
1-[(5-bromothiophen-2-yl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837977
2-(azetidin-1-ylmethyl)-5-bromopyridine
CID 105484340
1-[(5-bromo-2-pyridinyl)methyl]-4-methylpiperazine
CID 23438151
1-[(2,6-dichloro-4-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine
CID 55987768
4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 6456473
2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
CID 28913887
1-[(2-chloro-5-nitrophenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838664
2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid
CID 43397285
[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-(3-methyl-2-nitrophenyl)methanone
CID 86955093
1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837933

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine?
The IUPAC name of 1-[(5-bromo-2-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine (CID 133302553) is 1-[(5-bromo-2-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine.
What is the SMILES notation for 1-[(5-bromo-2-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine?
The canonical SMILES for 1-[(5-bromo-2-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine is O=[N+]([O-])c1ccc(N2CCN(Cc3ccc(Br)cn3)CC2)cc1.
What is the InChIKey of 1-[(5-bromo-2-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine?
The InChIKey is NTWJUWCLOMJNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O2/c17-13-1-2-14(18-11-13)12-19-7-9-20(10-8-19)15-3-5-16(6-4-15)21(22)23/h1-6,11H,7-10,12H2.
What are the key properties of 1-[(5-bromo-2-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine?
1-[(5-bromo-2-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine has a molecular weight of 377.24 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine is sourced from PubChem (CID 133302553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).