(4-benzylpiperazin-1-yl)-(5-nitrofuran-2-yl)methanone

C16H17N3O4 — CID 726209

IUPAC(4-benzylpiperazin-1-yl)-(5-nitrofuran-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C16H17N3O4/c20-16(14-6-7-15(23-14)19(21)22)18-10-8-17(9-11-18)12-13-4-2-1-3-5-13/h1-7H,8-12H2
InChIKeyWJQLRFJWYFRPHO-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.15
Rot. Bonds4

About (4-benzylpiperazin-1-yl)-(5-nitrofuran-2-yl)methanone

(4-benzylpiperazin-1-yl)-(5-nitrofuran-2-yl)methanone (PubChem CID 726209) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(5-nitrofuran-2-yl)methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(5-nitrofuran-2-yl)methanone
PubChem CID726209
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name(4-benzylpiperazin-1-yl)-(5-nitrofuran-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C16H17N3O4/c20-16(14-6-7-15(23-14)19(21)22)18-10-8-17(9-11-18)12-13-4-2-1-3-5-13/h1-7H,8-12H2
InChIKeyWJQLRFJWYFRPHO-UHFFFAOYSA-N
XLogP2.15
TPSA79.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.15
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 (4-benzylpiperazin-1-yl)-(5-nitrofuran-2-yl)methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-(5-nitrofuran-2-yl)methanone (CID 726209) is (4-benzylpiperazin-1-yl)-(5-nitrofuran-2-yl)methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(5-nitrofuran-2-yl)methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(5-nitrofuran-2-yl)methanone is O=C(c1ccc([N+](=O)[O-])o1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(5-nitrofuran-2-yl)methanone?
The InChIKey is WJQLRFJWYFRPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c20-16(14-6-7-15(23-14)19(21)22)18-10-8-17(9-11-18)12-13-4-2-1-3-5-13/h1-7H,8-12H2.
What are the key properties of (4-benzylpiperazin-1-yl)-(5-nitrofuran-2-yl)methanone?
(4-benzylpiperazin-1-yl)-(5-nitrofuran-2-yl)methanone has a molecular weight of 315.33 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(5-nitrofuran-2-yl)methanone is sourced from PubChem (CID 726209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).