(5-methylfuran-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C16H17N3O4 — CID 2863914

IUPAC(5-methylfuran-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)o1
InChIInChI=1S/C16H17N3O4/c1-12-2-7-15(23-12)16(20)18-10-8-17(9-11-18)13-3-5-14(6-4-13)19(21)22/h2-7H,8-11H2,1H3
InChIKeyKZQXMBXROSNNDW-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.46
Rot. Bonds3

About (5-methylfuran-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

(5-methylfuran-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 2863914) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is (5-methylfuran-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-methylfuran-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID2863914
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name(5-methylfuran-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)o1
InChIInChI=1S/C16H17N3O4/c1-12-2-7-15(23-12)16(20)18-10-8-17(9-11-18)13-3-5-14(6-4-13)19(21)22/h2-7H,8-11H2,1H3
InChIKeyKZQXMBXROSNNDW-UHFFFAOYSA-N
XLogP2.46
TPSA79.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 (5-methylfuran-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (5-methylfuran-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 2863914) is (5-methylfuran-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-methylfuran-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (5-methylfuran-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)o1.
What is the InChIKey of (5-methylfuran-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is KZQXMBXROSNNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-12-2-7-15(23-12)16(20)18-10-8-17(9-11-18)13-3-5-14(6-4-13)19(21)22/h2-7H,8-11H2,1H3.
What are the key properties of (5-methylfuran-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
(5-methylfuran-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 315.33 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylfuran-2-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2863914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).