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

C16H17ClN4O2 — CID 120754497

IUPAC1-[(2-chloro-5-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine
SMILESO=[N+]([O-])c1ccc(Cl)c(CN2CCNCC2c2cccnc2)c1
InChIInChI=1S/C16H17ClN4O2/c17-15-4-3-14(21(22)23)8-13(15)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
InChIKeyQODPARMPMAOSCB-UHFFFAOYSA-N
MW332.79 g/mol
LogP2.79
Rot. Bonds4

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

1-[(2-chloro-5-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine (PubChem CID 120754497) has the molecular formula C16H17ClN4O2 and a molecular weight of 332.79 g/mol. Its IUPAC name is 1-[(2-chloro-5-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine.

Molecular Properties

Compound Name1-[(2-chloro-5-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine
PubChem CID120754497
Molecular FormulaC16H17ClN4O2
Molecular Weight332.79 g/mol
Exact Mass332.10
IUPAC Name1-[(2-chloro-5-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine
SMILESO=[N+]([O-])c1ccc(Cl)c(CN2CCNCC2c2cccnc2)c1
InChIInChI=1S/C16H17ClN4O2/c17-15-4-3-14(21(22)23)8-13(15)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
InChIKeyQODPARMPMAOSCB-UHFFFAOYSA-N
XLogP2.79
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 52.79
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-[(3-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120755563
1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120768093
1-[(5-chloro-2-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120754286
2-pyridin-3-yl-1-(pyridin-4-ylmethyl)piperazine
CID 120768078
2-pyridin-3-yl-1-[(2,4,5-trimethylphenyl)methyl]piperazine
CID 120768364
N-(4-chloro-3-nitrophenyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120755599
1-[(3-chlorothiophen-2-yl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120846434
1-[(4-fluorophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120754578
1-[(2,4-dimethylphenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120768082
1-[(2-bromophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120755094
1-[(4-bromophenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120755894

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine?
The IUPAC name of 1-[(2-chloro-5-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine (CID 120754497) is 1-[(2-chloro-5-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine.
What is the SMILES notation for 1-[(2-chloro-5-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine?
The canonical SMILES for 1-[(2-chloro-5-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine is O=[N+]([O-])c1ccc(Cl)c(CN2CCNCC2c2cccnc2)c1.
What is the InChIKey of 1-[(2-chloro-5-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine?
The InChIKey is QODPARMPMAOSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O2/c17-15-4-3-14(21(22)23)8-13(15)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.
What are the key properties of 1-[(2-chloro-5-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine?
1-[(2-chloro-5-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine has a molecular weight of 332.79 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine is sourced from PubChem (CID 120754497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).