1-(2,3-dimethylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine

C17H21N3O3 — CID 1377281

IUPAC1-(2,3-dimethylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine
SMILESCc1cccc(N2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)c1C
InChIInChI=1S/C17H21N3O3/c1-13-4-3-5-16(14(13)2)19-10-8-18(9-11-19)12-15-6-7-17(23-15)20(21)22/h3-7H,8-12H2,1-2H3
InChIKeyDPUIKMAJAAPJQS-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.13
Rot. Bonds4

About 1-(2,3-dimethylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine

1-(2,3-dimethylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine (PubChem CID 1377281) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine
PubChem CID1377281
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name1-(2,3-dimethylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine
SMILESCc1cccc(N2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)c1C
InChIInChI=1S/C17H21N3O3/c1-13-4-3-5-16(14(13)2)19-10-8-18(9-11-19)12-15-6-7-17(23-15)20(21)22/h3-7H,8-12H2,1-2H3
InChIKeyDPUIKMAJAAPJQS-UHFFFAOYSA-N
XLogP3.13
TPSA62.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.13
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-(2,3-dimethylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine?
The IUPAC name of 1-(2,3-dimethylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine (CID 1377281) is 1-(2,3-dimethylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine?
The canonical SMILES for 1-(2,3-dimethylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine is Cc1cccc(N2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine?
The InChIKey is DPUIKMAJAAPJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-13-4-3-5-16(14(13)2)19-10-8-18(9-11-19)12-15-6-7-17(23-15)20(21)22/h3-7H,8-12H2,1-2H3.
What are the key properties of 1-(2,3-dimethylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine?
1-(2,3-dimethylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine has a molecular weight of 315.37 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine is sourced from PubChem (CID 1377281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).