1-[(3-bromo-2-nitrophenyl)methyl]-4-methylpiperazine

C12H16BrN3O2 — CID 155387476

IUPAC1-[(3-bromo-2-nitrophenyl)methyl]-4-methylpiperazine
SMILESCN1CCN(Cc2cccc(Br)c2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16BrN3O2/c1-14-5-7-15(8-6-14)9-10-3-2-4-11(13)12(10)16(17)18/h2-4H,5-9H2,1H3
InChIKeyQVKSPBZBPVWVAB-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.10
Rot. Bonds3

About 1-[(3-bromo-2-nitrophenyl)methyl]-4-methylpiperazine

1-[(3-bromo-2-nitrophenyl)methyl]-4-methylpiperazine (PubChem CID 155387476) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is 1-[(3-bromo-2-nitrophenyl)methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(3-bromo-2-nitrophenyl)methyl]-4-methylpiperazine
PubChem CID155387476
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name1-[(3-bromo-2-nitrophenyl)methyl]-4-methylpiperazine
SMILESCN1CCN(Cc2cccc(Br)c2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16BrN3O2/c1-14-5-7-15(8-6-14)9-10-3-2-4-11(13)12(10)16(17)18/h2-4H,5-9H2,1H3
InChIKeyQVKSPBZBPVWVAB-UHFFFAOYSA-N
XLogP2.10
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.10
H-Bond Donors ≤ 50
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

1-[(8-bromonaphthalen-1-yl)methyl]-4-methylpiperazine
CID 171934677
2-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitroaniline
CID 107350751
4-[[3-(2-bromoethyl)-2-nitrophenyl]methyl]morpholine
CID 175272767
2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-nitrophenol
CID 13401339
1-[(2-bromo-6-chlorophenyl)methyl]-4-methylpiperazine
CID 125115938
1-(2-bromophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]-5-nitroindole
CID 10480841
(3-bromo-2-nitrophenyl)methyl acetate
CID 59548685
1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-bromophenyl)methyl]piperazine
CID 171701593
1-[(2-methoxy-4-nitrophenyl)methyl]-4-methylpiperazine
CID 57421477
2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-N,N-dimethylethanamine
CID 55023776
2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]aniline
CID 12973962
1-[(3-bromophenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine
CID 1358710

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-2-nitrophenyl)methyl]-4-methylpiperazine?
The IUPAC name of 1-[(3-bromo-2-nitrophenyl)methyl]-4-methylpiperazine (CID 155387476) is 1-[(3-bromo-2-nitrophenyl)methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[(3-bromo-2-nitrophenyl)methyl]-4-methylpiperazine?
The canonical SMILES for 1-[(3-bromo-2-nitrophenyl)methyl]-4-methylpiperazine is CN1CCN(Cc2cccc(Br)c2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[(3-bromo-2-nitrophenyl)methyl]-4-methylpiperazine?
The InChIKey is QVKSPBZBPVWVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c1-14-5-7-15(8-6-14)9-10-3-2-4-11(13)12(10)16(17)18/h2-4H,5-9H2,1H3.
What are the key properties of 1-[(3-bromo-2-nitrophenyl)methyl]-4-methylpiperazine?
1-[(3-bromo-2-nitrophenyl)methyl]-4-methylpiperazine has a molecular weight of 314.18 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-2-nitrophenyl)methyl]-4-methylpiperazine is sourced from PubChem (CID 155387476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).