(4-bromo-3-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

C13H16BrN3O4 — CID 43392538

IUPAC(4-bromo-3-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Br)c([N+](=O)[O-])c1)N1CCN(CCO)CC1
InChIInChI=1S/C13H16BrN3O4/c14-11-2-1-10(9-12(11)17(20)21)13(19)16-5-3-15(4-6-16)7-8-18/h1-2,9,18H,3-8H2
InChIKeyASLCWXHRHRTKHR-UHFFFAOYSA-N
MW358.19 g/mol
LogP1.11
Rot. Bonds4

About (4-bromo-3-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

(4-bromo-3-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (PubChem CID 43392538) has the molecular formula C13H16BrN3O4 and a molecular weight of 358.19 g/mol. Its IUPAC name is (4-bromo-3-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-3-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
PubChem CID43392538
Molecular FormulaC13H16BrN3O4
Molecular Weight358.19 g/mol
Exact Mass357.03
IUPAC Name(4-bromo-3-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Br)c([N+](=O)[O-])c1)N1CCN(CCO)CC1
InChIInChI=1S/C13H16BrN3O4/c14-11-2-1-10(9-12(11)17(20)21)13(19)16-5-3-15(4-6-16)7-8-18/h1-2,9,18H,3-8H2
InChIKeyASLCWXHRHRTKHR-UHFFFAOYSA-N
XLogP1.11
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(4-chloro-3-nitrophenyl)-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
CID 18584548
(2-bromo-4-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 103754389
(4-bromo-3-nitrophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116634438
1-(4-bromo-3-nitrobenzoyl)-1,4-diazepan-5-one
CID 63002450
[4-(2-hydroxyethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone
CID 65461227
(5-fluoro-2-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 60876774
[4-(2-hydroxyethyl)piperazin-1-yl]-naphthalen-2-ylmethanone
CID 43390847
(3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 59139090
(3-chloro-4-nitrophenyl)-(4-propylpiperazin-1-yl)methanone
CID 82775240
(4-amino-3-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 60635046
(4-bromo-3-nitrophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 43215243
4-bromo-N-methyl-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 63207696

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The IUPAC name of (4-bromo-3-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (CID 43392538) is (4-bromo-3-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-bromo-3-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-bromo-3-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is O=C(c1ccc(Br)c([N+](=O)[O-])c1)N1CCN(CCO)CC1.
What is the InChIKey of (4-bromo-3-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The InChIKey is ASLCWXHRHRTKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O4/c14-11-2-1-10(9-12(11)17(20)21)13(19)16-5-3-15(4-6-16)7-8-18/h1-2,9,18H,3-8H2.
What are the key properties of (4-bromo-3-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
(4-bromo-3-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone has a molecular weight of 358.19 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 43392538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).