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

C11H14BrN3O2 — CID 60795735

IUPAC1-[(2-bromo-4-nitrophenyl)methyl]piperazine
SMILESO=[N+]([O-])c1ccc(CN2CCNCC2)c(Br)c1
InChIInChI=1S/C11H14BrN3O2/c12-11-7-10(15(16)17)2-1-9(11)8-14-5-3-13-4-6-14/h1-2,7,13H,3-6,8H2
InChIKeyPYIXCGUFOUGUPD-UHFFFAOYSA-N
MW300.16 g/mol
LogP1.76
Rot. Bonds3

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

1-[(2-bromo-4-nitrophenyl)methyl]piperazine (PubChem CID 60795735) has the molecular formula C11H14BrN3O2 and a molecular weight of 300.16 g/mol. Its IUPAC name is 1-[(2-bromo-4-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(2-bromo-4-nitrophenyl)methyl]piperazine
PubChem CID60795735
Molecular FormulaC11H14BrN3O2
Molecular Weight300.16 g/mol
Exact Mass299.03
IUPAC Name1-[(2-bromo-4-nitrophenyl)methyl]piperazine
SMILESO=[N+]([O-])c1ccc(CN2CCNCC2)c(Br)c1
InChIInChI=1S/C11H14BrN3O2/c12-11-7-10(15(16)17)2-1-9(11)8-14-5-3-13-4-6-14/h1-2,7,13H,3-6,8H2
InChIKeyPYIXCGUFOUGUPD-UHFFFAOYSA-N
XLogP1.76
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.16
LogP ≤ 51.76
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-methylpiperazine
CID 82761275
1-[(2-bromo-4-nitrophenyl)methyl]-4-methylpiperidine-4-carbonitrile
CID 104926863
6-nitro-3-(piperazin-1-ylmethyl)-1H-indole
CID 118993451
1-[(2-bromo-4-nitrophenyl)methyl]-4-methylpiperidin-3-ol
CID 104926833
2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-4-yl]oxyethanol
CID 82685282
1-[2-(2-chloro-4-nitrophenyl)ethyl]piperazine
CID 174561266
1-[(2-bromo-4-nitrophenyl)methyl]-3-ethylpiperidin-4-ol
CID 114510984
2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 138673497
tert-butyl formate;1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 159053424
dicopper;2-[[7-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-4-nitrophenolate;4-nitro-2-[[7-[(5-nitro-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;perchlorate;trihydrate
CID 139159274
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
N-[(2-bromo-4-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 55097567

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-[(2-bromo-4-nitrophenyl)methyl]piperazine (CID 60795735) is 1-[(2-bromo-4-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-[(2-bromo-4-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-[(2-bromo-4-nitrophenyl)methyl]piperazine is O=[N+]([O-])c1ccc(CN2CCNCC2)c(Br)c1.
What is the InChIKey of 1-[(2-bromo-4-nitrophenyl)methyl]piperazine?
The InChIKey is PYIXCGUFOUGUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O2/c12-11-7-10(15(16)17)2-1-9(11)8-14-5-3-13-4-6-14/h1-2,7,13H,3-6,8H2.
What are the key properties of 1-[(2-bromo-4-nitrophenyl)methyl]piperazine?
1-[(2-bromo-4-nitrophenyl)methyl]piperazine has a molecular weight of 300.16 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 60795735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).