3-hydroxy-6-methyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyran-4-one

C17H19N3O5 — CID 11221660

IUPAC3-hydroxy-6-methyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyran-4-one
SMILESCc1cc(=O)c(O)c(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)o1
InChIInChI=1S/C17H19N3O5/c1-12-10-15(21)17(22)16(25-12)11-18-6-8-19(9-7-18)13-2-4-14(5-3-13)20(23)24/h2-5,10,22H,6-9,11H2,1H3
InChIKeyNATFQCNCCSAFQG-UHFFFAOYSA-N
MW345.36 g/mol
LogP1.88
Rot. Bonds4

About 3-hydroxy-6-methyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyran-4-one

3-hydroxy-6-methyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyran-4-one (PubChem CID 11221660) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is 3-hydroxy-6-methyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-methyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyran-4-one
PubChem CID11221660
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name3-hydroxy-6-methyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyran-4-one
SMILESCc1cc(=O)c(O)c(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)o1
InChIInChI=1S/C17H19N3O5/c1-12-10-15(21)17(22)16(25-12)11-18-6-8-19(9-7-18)13-2-4-14(5-3-13)20(23)24/h2-5,10,22H,6-9,11H2,1H3
InChIKeyNATFQCNCCSAFQG-UHFFFAOYSA-N
XLogP1.88
TPSA100.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-hydroxy-6-methyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-6-methyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyran-4-one (CID 11221660) is 3-hydroxy-6-methyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-methyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-6-methyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyran-4-one is Cc1cc(=O)c(O)c(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)o1.
What is the InChIKey of 3-hydroxy-6-methyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyran-4-one?
The InChIKey is NATFQCNCCSAFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-12-10-15(21)17(22)16(25-12)11-18-6-8-19(9-7-18)13-2-4-14(5-3-13)20(23)24/h2-5,10,22H,6-9,11H2,1H3.
What are the key properties of 3-hydroxy-6-methyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyran-4-one?
3-hydroxy-6-methyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyran-4-one has a molecular weight of 345.36 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-methyl-2-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 11221660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).