[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone

C18H20N3O3+ — CID 4742864

IUPAC[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CC[NH+](Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H19N3O3/c22-18(15-6-2-1-3-7-15)20-12-10-19(11-13-20)14-16-8-4-5-9-17(16)21(23)24/h1-9H,10-14H2/p+1
InChIKeyJDZXEXUXRVRGCF-UHFFFAOYSA-O
MW326.38 g/mol
LogP1.14
Rot. Bonds4

About [4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone

[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone (PubChem CID 4742864) has the molecular formula C18H20N3O3+ and a molecular weight of 326.38 g/mol. Its IUPAC name is [4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone
PubChem CID4742864
Molecular FormulaC18H20N3O3+
Molecular Weight326.38 g/mol
Exact Mass326.15
IUPAC Name[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CC[NH+](Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H19N3O3/c22-18(15-6-2-1-3-7-15)20-12-10-19(11-13-20)14-16-8-4-5-9-17(16)21(23)24/h1-9H,10-14H2/p+1
InChIKeyJDZXEXUXRVRGCF-UHFFFAOYSA-O
XLogP1.14
TPSA67.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

ethyl 4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-carboxylate
CID 7444853
(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111
(4-fluoro-3-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9398000
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 39572412
(3-methyl-4-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9194142
(4-nitrophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7027641
[4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-nitrophenyl)methanone
CID 2230762
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 38388235
[2-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]-phenylmethanone
CID 9467028
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3685040
2-(4-benzoylpiperazin-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide
CID 9223655
(4-fluorophenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4742848

Frequently Asked Questions

What is the IUPAC name of [4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone?
The IUPAC name of [4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone (CID 4742864) is [4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone?
The canonical SMILES for [4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CC[NH+](Cc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone?
The InChIKey is JDZXEXUXRVRGCF-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19N3O3/c22-18(15-6-2-1-3-7-15)20-12-10-19(11-13-20)14-16-8-4-5-9-17(16)21(23)24/h1-9H,10-14H2/p+1.
What are the key properties of [4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone?
[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone has a molecular weight of 326.38 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone is sourced from PubChem (CID 4742864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).