(4-chlorophenyl)-[4-(4-nitrophenyl)piperazin-4-ium-1-yl]methanone

C17H17ClN3O3+ — CID 5073282

IUPAC(4-chlorophenyl)-[4-(4-nitrophenyl)piperazin-4-ium-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CC[NH+](c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H16ClN3O3/c18-14-3-1-13(2-4-14)17(22)20-11-9-19(10-12-20)15-5-7-16(8-6-15)21(23)24/h1-8H,9-12H2/p+1
InChIKeyQQZVTFHMHOZHAE-UHFFFAOYSA-O
MW346.79 g/mol
LogP1.92
Rot. Bonds3

About (4-chlorophenyl)-[4-(4-nitrophenyl)piperazin-4-ium-1-yl]methanone

(4-chlorophenyl)-[4-(4-nitrophenyl)piperazin-4-ium-1-yl]methanone (PubChem CID 5073282) has the molecular formula C17H17ClN3O3+ and a molecular weight of 346.79 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-(4-nitrophenyl)piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-(4-nitrophenyl)piperazin-4-ium-1-yl]methanone
PubChem CID5073282
Molecular FormulaC17H17ClN3O3+
Molecular Weight346.79 g/mol
Exact Mass346.10
IUPAC Name(4-chlorophenyl)-[4-(4-nitrophenyl)piperazin-4-ium-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CC[NH+](c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H16ClN3O3/c18-14-3-1-13(2-4-14)17(22)20-11-9-19(10-12-20)15-5-7-16(8-6-15)21(23)24/h1-8H,9-12H2/p+1
InChIKeyQQZVTFHMHOZHAE-UHFFFAOYSA-O
XLogP1.92
TPSA67.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.79
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
(4-chlorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 43065648
(4-chlorophenyl)-[4-(4-methoxyphenyl)piperazin-4-ium-1-yl]methanone
CID 4073094
(4-nitrophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7027641
(4-nitrophenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 3296857
N-[(4-chlorophenyl)methyl]-1-(4-nitrobenzoyl)piperidine-4-carboxamide
CID 1301555
(4-fluorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 3684044
(4-aminopiperidin-1-yl)-(4-nitrophenyl)methanone
CID 25219406
2-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 51165773
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1147872
[4-(2-fluorobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 579725
N-(2,4-dichlorophenyl)-1-(4-nitrobenzoyl)piperidine-4-carboxamide
CID 126058566

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-(4-nitrophenyl)piperazin-4-ium-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-(4-nitrophenyl)piperazin-4-ium-1-yl]methanone (CID 5073282) is (4-chlorophenyl)-[4-(4-nitrophenyl)piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-(4-nitrophenyl)piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-(4-nitrophenyl)piperazin-4-ium-1-yl]methanone is O=C(c1ccc(Cl)cc1)N1CC[NH+](c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (4-chlorophenyl)-[4-(4-nitrophenyl)piperazin-4-ium-1-yl]methanone?
The InChIKey is QQZVTFHMHOZHAE-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16ClN3O3/c18-14-3-1-13(2-4-14)17(22)20-11-9-19(10-12-20)15-5-7-16(8-6-15)21(23)24/h1-8H,9-12H2/p+1.
What are the key properties of (4-chlorophenyl)-[4-(4-nitrophenyl)piperazin-4-ium-1-yl]methanone?
(4-chlorophenyl)-[4-(4-nitrophenyl)piperazin-4-ium-1-yl]methanone has a molecular weight of 346.79 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-(4-nitrophenyl)piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 5073282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).