1-(2-methylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine

C16H19N3O3 — CID 785711

IUPAC1-(2-methylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine
SMILESCc1ccccc1N1CCN(Cc2ccc([N+](=O)[O-])o2)CC1
InChIInChI=1S/C16H19N3O3/c1-13-4-2-3-5-15(13)18-10-8-17(9-11-18)12-14-6-7-16(22-14)19(20)21/h2-7H,8-12H2,1H3
InChIKeyTXLPEAKUNDOIOB-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.82
Rot. Bonds4

About 1-(2-methylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine

1-(2-methylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine (PubChem CID 785711) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 1-(2-methylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine.

Molecular Properties

Compound Name1-(2-methylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine
PubChem CID785711
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name1-(2-methylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine
SMILESCc1ccccc1N1CCN(Cc2ccc([N+](=O)[O-])o2)CC1
InChIInChI=1S/C16H19N3O3/c1-13-4-2-3-5-15(13)18-10-8-17(9-11-18)12-14-6-7-16(22-14)19(20)21/h2-7H,8-12H2,1H3
InChIKeyTXLPEAKUNDOIOB-UHFFFAOYSA-N
XLogP2.82
TPSA62.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.82
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine?
The IUPAC name of 1-(2-methylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine (CID 785711) is 1-(2-methylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine.
What is the SMILES notation for 1-(2-methylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine?
The canonical SMILES for 1-(2-methylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine is Cc1ccccc1N1CCN(Cc2ccc([N+](=O)[O-])o2)CC1.
What is the InChIKey of 1-(2-methylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine?
The InChIKey is TXLPEAKUNDOIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-13-4-2-3-5-15(13)18-10-8-17(9-11-18)12-14-6-7-16(22-14)19(20)21/h2-7H,8-12H2,1H3.
What are the key properties of 1-(2-methylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine?
1-(2-methylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine has a molecular weight of 301.35 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine is sourced from PubChem (CID 785711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).