[4-(2-bromoethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone

C14H18BrN3O3 — CID 80661927

IUPAC[4-(2-bromoethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone
SMILESCc1ccc([N+](=O)[O-])c(C(=O)N2CCN(CCBr)CC2)c1
InChIInChI=1S/C14H18BrN3O3/c1-11-2-3-13(18(20)21)12(10-11)14(19)17-8-6-16(5-4-15)7-9-17/h2-3,10H,4-9H2,1H3
InChIKeyQCEBHZYKZOTWCY-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.06
Rot. Bonds4

About [4-(2-bromoethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone

[4-(2-bromoethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone (PubChem CID 80661927) has the molecular formula C14H18BrN3O3 and a molecular weight of 356.22 g/mol. Its IUPAC name is [4-(2-bromoethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(2-bromoethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone
PubChem CID80661927
Molecular FormulaC14H18BrN3O3
Molecular Weight356.22 g/mol
Exact Mass355.05
IUPAC Name[4-(2-bromoethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone
SMILESCc1ccc([N+](=O)[O-])c(C(=O)N2CCN(CCBr)CC2)c1
InChIInChI=1S/C14H18BrN3O3/c1-11-2-3-13(18(20)21)12(10-11)14(19)17-8-6-16(5-4-15)7-9-17/h2-3,10H,4-9H2,1H3
InChIKeyQCEBHZYKZOTWCY-UHFFFAOYSA-N
XLogP2.06
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

[4-(2-hydroxyethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone
CID 65461227
[4-(2-chloroethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone
CID 65460843
(5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 65463039
(5-hydroxy-2-nitrophenyl)-(4-propylpiperazin-1-yl)methanone
CID 102740295
(5-fluoro-2-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 60876774
1-(5-methyl-2-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 120512896
[4-(2-bromoethyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 80660248
(3-chloropiperidin-1-yl)-(5-methyl-2-nitrophenyl)methanone
CID 65460845
(2-amino-5-methylphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 55083080
[4-(2-aminoethyl)piperazin-1-yl]-(2-fluoro-5-methylphenyl)methanone
CID 62515821
(5-fluoro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 60875443
(2-fluoro-5-methylphenyl)-(4-propylpiperazin-1-yl)methanone
CID 62508835

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone?
The IUPAC name of [4-(2-bromoethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone (CID 80661927) is [4-(2-bromoethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone.
What is the SMILES notation for [4-(2-bromoethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone?
The canonical SMILES for [4-(2-bromoethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone is Cc1ccc([N+](=O)[O-])c(C(=O)N2CCN(CCBr)CC2)c1.
What is the InChIKey of [4-(2-bromoethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone?
The InChIKey is QCEBHZYKZOTWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O3/c1-11-2-3-13(18(20)21)12(10-11)14(19)17-8-6-16(5-4-15)7-9-17/h2-3,10H,4-9H2,1H3.
What are the key properties of [4-(2-bromoethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone?
[4-(2-bromoethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone has a molecular weight of 356.22 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone is sourced from PubChem (CID 80661927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).