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

C16H19ClN4O2 — CID 120755563

IUPAC1-[(3-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
SMILESCl.O=[N+]([O-])c1cccc(CN2CCNCC2c2cccnc2)c1
InChIInChI=1S/C16H18N4O2.ClH/c21-20(22)15-5-1-3-13(9-15)12-19-8-7-18-11-16(19)14-4-2-6-17-10-14;/h1-6,9-10,16,18H,7-8,11-12H2;1H
InChIKeyFSNDFIOCNJSMSD-UHFFFAOYSA-N
MW334.81 g/mol
LogP2.56
Rot. Bonds4

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

1-[(3-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride (PubChem CID 120755563) has the molecular formula C16H19ClN4O2 and a molecular weight of 334.81 g/mol. Its IUPAC name is 1-[(3-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-[(3-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
PubChem CID120755563
Molecular FormulaC16H19ClN4O2
Molecular Weight334.81 g/mol
Exact Mass334.12
IUPAC Name1-[(3-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
SMILESCl.O=[N+]([O-])c1cccc(CN2CCNCC2c2cccnc2)c1
InChIInChI=1S/C16H18N4O2.ClH/c21-20(22)15-5-1-3-13(9-15)12-19-8-7-18-11-16(19)14-4-2-6-17-10-14;/h1-6,9-10,16,18H,7-8,11-12H2;1H
InChIKeyFSNDFIOCNJSMSD-UHFFFAOYSA-N
XLogP2.56
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 52.56
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-chloro-5-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120754497
1-[(3-bromophenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120768370
3-(3-nitrophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120730938
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-[(5-chloro-2-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120754286
2-(1-methylimidazol-2-yl)-1-[(3-nitrophenyl)methyl]piperazine
CID 120870371
1-[(4-methoxyphenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120768234
1-[(3-nitrophenyl)methyl]piperazine-2-carbonitrile
CID 79085751
1-[(4-bromophenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120755894
1-[(4-methoxy-3-methylphenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120767890

Frequently Asked Questions

What is the IUPAC name of 1-[(3-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride?
The IUPAC name of 1-[(3-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride (CID 120755563) is 1-[(3-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride.
What is the SMILES notation for 1-[(3-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride?
The canonical SMILES for 1-[(3-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride is Cl.O=[N+]([O-])c1cccc(CN2CCNCC2c2cccnc2)c1.
What is the InChIKey of 1-[(3-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride?
The InChIKey is FSNDFIOCNJSMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2.ClH/c21-20(22)15-5-1-3-13(9-15)12-19-8-7-18-11-16(19)14-4-2-6-17-10-14;/h1-6,9-10,16,18H,7-8,11-12H2;1H.
What are the key properties of 1-[(3-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride?
1-[(3-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride has a molecular weight of 334.81 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride is sourced from PubChem (CID 120755563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).