[4-(furan-2-carbonyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone

C17H17N3O5 — CID 974125

IUPAC[4-(furan-2-carbonyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O5/c1-12-11-13(4-5-14(12)20(23)24)16(21)18-6-8-19(9-7-18)17(22)15-3-2-10-25-15/h2-5,10-11H,6-9H2,1H3
InChIKeyKBIJSKNKOCJDIE-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.09
Rot. Bonds3

About [4-(furan-2-carbonyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone

[4-(furan-2-carbonyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone (PubChem CID 974125) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is [4-(furan-2-carbonyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(furan-2-carbonyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
PubChem CID974125
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name[4-(furan-2-carbonyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O5/c1-12-11-13(4-5-14(12)20(23)24)16(21)18-6-8-19(9-7-18)17(22)15-3-2-10-25-15/h2-5,10-11H,6-9H2,1H3
InChIKeyKBIJSKNKOCJDIE-UHFFFAOYSA-N
XLogP2.09
TPSA96.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.09
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-(furan-2-carbonyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone?
The IUPAC name of [4-(furan-2-carbonyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone (CID 974125) is [4-(furan-2-carbonyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone.
What is the SMILES notation for [4-(furan-2-carbonyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone?
The canonical SMILES for [4-(furan-2-carbonyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone is Cc1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of [4-(furan-2-carbonyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone?
The InChIKey is KBIJSKNKOCJDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-12-11-13(4-5-14(12)20(23)24)16(21)18-6-8-19(9-7-18)17(22)15-3-2-10-25-15/h2-5,10-11H,6-9H2,1H3.
What are the key properties of [4-(furan-2-carbonyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone?
[4-(furan-2-carbonyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone has a molecular weight of 343.34 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(furan-2-carbonyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone is sourced from PubChem (CID 974125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).