[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-(3-nitrophenyl)methanone

C16H17BrN3O3S+ — CID 8624028

IUPAC[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CC[NH+](Cc2ccc(Br)s2)CC1
InChIInChI=1S/C16H16BrN3O3S/c17-15-5-4-14(24-15)11-18-6-8-19(9-7-18)16(21)12-2-1-3-13(10-12)20(22)23/h1-5,10H,6-9,11H2/p+1
InChIKeyWMCDUMLLPWEMMD-UHFFFAOYSA-O
MW411.30 g/mol
LogP1.96
Rot. Bonds4

About [4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-(3-nitrophenyl)methanone

[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-(3-nitrophenyl)methanone (PubChem CID 8624028) has the molecular formula C16H17BrN3O3S+ and a molecular weight of 411.30 g/mol. Its IUPAC name is [4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-(3-nitrophenyl)methanone
PubChem CID8624028
Molecular FormulaC16H17BrN3O3S+
Molecular Weight411.30 g/mol
Exact Mass410.02
IUPAC Name[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CC[NH+](Cc2ccc(Br)s2)CC1
InChIInChI=1S/C16H16BrN3O3S/c17-15-5-4-14(24-15)11-18-6-8-19(9-7-18)16(21)12-2-1-3-13(10-12)20(22)23/h1-5,10H,6-9,11H2/p+1
InChIKeyWMCDUMLLPWEMMD-UHFFFAOYSA-O
XLogP1.96
TPSA67.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 51.96
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

1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]ethanone
CID 6935482
[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-(2,4-difluorophenyl)methanone
CID 8624052
(4-nitrophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7027641
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
4-(3-nitrobenzoyl)piperazine-1-carbaldehyde
CID 774429
1-[(5-bromothiophen-2-yl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium
CID 9172604
(2,6-dimethylmorpholin-4-yl)-(3-nitrophenyl)methanone
CID 2832217
(3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone
CID 106671637
(4-nitrophenyl)-[4-[(3-phenoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7028462
[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone
CID 4742864
[3-(bromomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 80666970
(4-nitrophenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 3296857

Frequently Asked Questions

What is the IUPAC name of [4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-(3-nitrophenyl)methanone (CID 8624028) is [4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-(3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1)N1CC[NH+](Cc2ccc(Br)s2)CC1.
What is the InChIKey of [4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is WMCDUMLLPWEMMD-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16BrN3O3S/c17-15-5-4-14(24-15)11-18-6-8-19(9-7-18)16(21)12-2-1-3-13(10-12)20(22)23/h1-5,10H,6-9,11H2/p+1.
What are the key properties of [4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-(3-nitrophenyl)methanone?
[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 411.30 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 8624028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).