1-(2,5-dimethylphenyl)-4-(3-nitro-2-pyridinyl)piperazine

C17H20N4O2 — CID 3830004

IUPAC1-(2,5-dimethylphenyl)-4-(3-nitro-2-pyridinyl)piperazine
SMILESCc1ccc(C)c(N2CCN(c3ncccc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C17H20N4O2/c1-13-5-6-14(2)16(12-13)19-8-10-20(11-9-19)17-15(21(22)23)4-3-7-18-17/h3-7,12H,8-11H2,1-2H3
InChIKeyNFFRAGZFPYNZGL-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.93
Rot. Bonds3

About 1-(2,5-dimethylphenyl)-4-(3-nitro-2-pyridinyl)piperazine

1-(2,5-dimethylphenyl)-4-(3-nitro-2-pyridinyl)piperazine (PubChem CID 3830004) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-4-(3-nitro-2-pyridinyl)piperazine.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-4-(3-nitro-2-pyridinyl)piperazine
PubChem CID3830004
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name1-(2,5-dimethylphenyl)-4-(3-nitro-2-pyridinyl)piperazine
SMILESCc1ccc(C)c(N2CCN(c3ncccc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C17H20N4O2/c1-13-5-6-14(2)16(12-13)19-8-10-20(11-9-19)17-15(21(22)23)4-3-7-18-17/h3-7,12H,8-11H2,1-2H3
InChIKeyNFFRAGZFPYNZGL-UHFFFAOYSA-N
XLogP2.93
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.93
H-Bond Donors ≤ 50
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

5-Nitro-2-piperidinopyridine
CID 97158
2-Benzylamino-5-nitropyridine
CID 261542
1-[4-(3-Nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
CID 10382361
2-{4-[3-(6-Methylpyridin-2-yl)prop-2-ynylidene]piperidin-1-yl}-3-nitropyridine
CID 25183668
3-Nitro-2-[4-(3-phenylprop-2-ynylidene)piperidin-1-yl]pyridine
CID 25183673
3-Nitro-2-[4-(3-pyridin-2-ylprop-2-ynylidene)piperidin-1-yl]pyridine
CID 86627336
2-[4-[3-(3-Methylphenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine
CID 87549991
2-[4-[3-(3-Chlorophenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine
CID 87550873
N-methyl-5-nitro-N-(2-pyridin-2-ylethyl)pyridin-2-amine
CID 2848814
1-(5-Nitropyridin-2-yl)-4-phenylpiperazine
CID 2848979
1-(2-Fluorophenyl)-4-(3-nitro-2-pyridinyl)piperazine
CID 3272115
1-(2-Fluorophenyl)-4-(5-nitro-2-pyridinyl)piperazine
CID 3591384

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-4-(3-nitro-2-pyridinyl)piperazine?
The IUPAC name of 1-(2,5-dimethylphenyl)-4-(3-nitro-2-pyridinyl)piperazine (CID 3830004) is 1-(2,5-dimethylphenyl)-4-(3-nitro-2-pyridinyl)piperazine.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-4-(3-nitro-2-pyridinyl)piperazine?
The canonical SMILES for 1-(2,5-dimethylphenyl)-4-(3-nitro-2-pyridinyl)piperazine is Cc1ccc(C)c(N2CCN(c3ncccc3[N+](=O)[O-])CC2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-4-(3-nitro-2-pyridinyl)piperazine?
The InChIKey is NFFRAGZFPYNZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-13-5-6-14(2)16(12-13)19-8-10-20(11-9-19)17-15(21(22)23)4-3-7-18-17/h3-7,12H,8-11H2,1-2H3.
What are the key properties of 1-(2,5-dimethylphenyl)-4-(3-nitro-2-pyridinyl)piperazine?
1-(2,5-dimethylphenyl)-4-(3-nitro-2-pyridinyl)piperazine has a molecular weight of 312.37 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-4-(3-nitro-2-pyridinyl)piperazine is sourced from PubChem (CID 3830004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).