1-(3-methylphenyl)-4-(5-nitro-2-pyridinyl)piperazine

C16H18N4O2 — CID 27306784

IUPAC1-(3-methylphenyl)-4-(5-nitro-2-pyridinyl)piperazine
SMILESCc1cccc(N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)c1
InChIInChI=1S/C16H18N4O2/c1-13-3-2-4-14(11-13)18-7-9-19(10-8-18)16-6-5-15(12-17-16)20(21)22/h2-6,11-12H,7-10H2,1H3
InChIKeyZFLFBMQZUPOTEL-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.62
Rot. Bonds3

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

1-(3-methylphenyl)-4-(5-nitro-2-pyridinyl)piperazine (PubChem CID 27306784) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 1-(3-methylphenyl)-4-(5-nitro-2-pyridinyl)piperazine.

Molecular Properties

Compound Name1-(3-methylphenyl)-4-(5-nitro-2-pyridinyl)piperazine
PubChem CID27306784
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name1-(3-methylphenyl)-4-(5-nitro-2-pyridinyl)piperazine
SMILESCc1cccc(N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)c1
InChIInChI=1S/C16H18N4O2/c1-13-3-2-4-14(11-13)18-7-9-19(10-8-18)16-6-5-15(12-17-16)20(21)22/h2-6,11-12H,7-10H2,1H3
InChIKeyZFLFBMQZUPOTEL-UHFFFAOYSA-N
XLogP2.62
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.62
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

1-(2,4-dimethylphenyl)-4-(5-nitro-2-pyridinyl)piperazine
CID 3713602
[6-[4-(3-methylphenyl)piperazin-1-yl]-3-pyridinyl]methanol
CID 61252606
1-ethyl-4-(5-nitro-2-pyridinyl)piperazine
CID 2848980
[4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 25398177
2-[4-(3-methylphenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole
CID 56553963
6-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 133271157
1-(5-bromo-4-methyl-2-pyridinyl)-4-(3-methylphenyl)piperazine
CID 114870227
N,N-diethyl-6-[4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxamide
CID 109160359
1-(4-methylphenyl)sulfonyl-4-(5-nitro-2-pyridinyl)-1,4-diazepane
CID 16797151
3-methyl-N-[6-[4-(3-methylphenyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 113014298
4,4-dimethyl-1-(5-nitro-2-pyridinyl)azepane
CID 133323311
2-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propan-1-amine
CID 82143786

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-4-(5-nitro-2-pyridinyl)piperazine?
The IUPAC name of 1-(3-methylphenyl)-4-(5-nitro-2-pyridinyl)piperazine (CID 27306784) is 1-(3-methylphenyl)-4-(5-nitro-2-pyridinyl)piperazine.
What is the SMILES notation for 1-(3-methylphenyl)-4-(5-nitro-2-pyridinyl)piperazine?
The canonical SMILES for 1-(3-methylphenyl)-4-(5-nitro-2-pyridinyl)piperazine is Cc1cccc(N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)c1.
What is the InChIKey of 1-(3-methylphenyl)-4-(5-nitro-2-pyridinyl)piperazine?
The InChIKey is ZFLFBMQZUPOTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-13-3-2-4-14(11-13)18-7-9-19(10-8-18)16-6-5-15(12-17-16)20(21)22/h2-6,11-12H,7-10H2,1H3.
What are the key properties of 1-(3-methylphenyl)-4-(5-nitro-2-pyridinyl)piperazine?
1-(3-methylphenyl)-4-(5-nitro-2-pyridinyl)piperazine has a molecular weight of 298.35 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-4-(5-nitro-2-pyridinyl)piperazine is sourced from PubChem (CID 27306784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).