1-[(5-chloro-2-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride

C16H18Cl2N4O2 — CID 120754286

IUPAC1-[(5-chloro-2-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(Cl)cc1CN1CCNCC1c1cccnc1
InChIInChI=1S/C16H17ClN4O2.ClH/c17-14-3-4-15(21(22)23)13(8-14)11-20-7-6-19-10-16(20)12-2-1-5-18-9-12;/h1-5,8-9,16,19H,6-7,10-11H2;1H
InChIKeyLBZWDRBYWDKDCB-UHFFFAOYSA-N
MW369.25 g/mol
LogP3.21
Rot. Bonds4

About 1-[(5-chloro-2-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride

1-[(5-chloro-2-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride (PubChem CID 120754286) has the molecular formula C16H18Cl2N4O2 and a molecular weight of 369.25 g/mol. Its IUPAC name is 1-[(5-chloro-2-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-[(5-chloro-2-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
PubChem CID120754286
Molecular FormulaC16H18Cl2N4O2
Molecular Weight369.25 g/mol
Exact Mass368.08
IUPAC Name1-[(5-chloro-2-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(Cl)cc1CN1CCNCC1c1cccnc1
InChIInChI=1S/C16H17ClN4O2.ClH/c17-14-3-4-15(21(22)23)13(8-14)11-20-7-6-19-10-16(20)12-2-1-5-18-9-12;/h1-5,8-9,16,19H,6-7,10-11H2;1H
InChIKeyLBZWDRBYWDKDCB-UHFFFAOYSA-N
XLogP3.21
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.25
LogP ≤ 53.21
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

1-[(2,5-dichlorophenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120754425
1-[(2-chloro-5-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120754497
1-[(3-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120755563
N-(4-chloro-3-nitrophenyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120755599
1-[(5-chloro-2-nitrophenyl)methyl]piperazine-2-carboxylic acid
CID 79580067
1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120768093
1-[(4-fluorophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120754578
2-pyridin-3-yl-1-(pyridin-4-ylmethyl)piperazine
CID 120768078
1-[(2-bromophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120755094
2-pyridin-3-yl-1-[(2,4,5-trimethylphenyl)methyl]piperazine
CID 120768364
1-[(3-chlorothiophen-2-yl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120846434
6-chloro-1-methyl-2-[(2-pyridin-3-ylpiperazin-1-yl)methyl]benzimidazole;hydrochloride
CID 120768325

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride?
The IUPAC name of 1-[(5-chloro-2-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride (CID 120754286) is 1-[(5-chloro-2-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride.
What is the SMILES notation for 1-[(5-chloro-2-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride?
The canonical SMILES for 1-[(5-chloro-2-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride is Cl.O=[N+]([O-])c1ccc(Cl)cc1CN1CCNCC1c1cccnc1.
What is the InChIKey of 1-[(5-chloro-2-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride?
The InChIKey is LBZWDRBYWDKDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O2.ClH/c17-14-3-4-15(21(22)23)13(8-14)11-20-7-6-19-10-16(20)12-2-1-5-18-9-12;/h1-5,8-9,16,19H,6-7,10-11H2;1H.
What are the key properties of 1-[(5-chloro-2-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride?
1-[(5-chloro-2-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride has a molecular weight of 369.25 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride is sourced from PubChem (CID 120754286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).