N-(5-acetyl-6-methyl-2-oxopyran-3-yl)-4-nitrobenzamide

C15H12N2O6 — CID 1475731

IUPACN-(5-acetyl-6-methyl-2-oxopyran-3-yl)-4-nitrobenzamide
SMILESCC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(=O)oc1C
InChIInChI=1S/C15H12N2O6/c1-8(18)12-7-13(15(20)23-9(12)2)16-14(19)10-3-5-11(6-4-10)17(21)22/h3-7H,1-2H3,(H,16,19)
InChIKeyGDHHNKUNAYRGOI-UHFFFAOYSA-N
MW316.27 g/mol
LogP2.31
Rot. Bonds4

About N-(5-acetyl-6-methyl-2-oxopyran-3-yl)-4-nitrobenzamide

N-(5-acetyl-6-methyl-2-oxopyran-3-yl)-4-nitrobenzamide (PubChem CID 1475731) has the molecular formula C15H12N2O6 and a molecular weight of 316.27 g/mol. Its IUPAC name is N-(5-acetyl-6-methyl-2-oxopyran-3-yl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(5-acetyl-6-methyl-2-oxopyran-3-yl)-4-nitrobenzamide
PubChem CID1475731
Molecular FormulaC15H12N2O6
Molecular Weight316.27 g/mol
Exact Mass316.07
IUPAC NameN-(5-acetyl-6-methyl-2-oxopyran-3-yl)-4-nitrobenzamide
SMILESCC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(=O)oc1C
InChIInChI=1S/C15H12N2O6/c1-8(18)12-7-13(15(20)23-9(12)2)16-14(19)10-3-5-11(6-4-10)17(21)22/h3-7H,1-2H3,(H,16,19)
InChIKeyGDHHNKUNAYRGOI-UHFFFAOYSA-N
XLogP2.31
TPSA119.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-(5-acetyl-6-methyl-2-oxopyran-3-yl)-4-nitrobenzamide?
The IUPAC name of N-(5-acetyl-6-methyl-2-oxopyran-3-yl)-4-nitrobenzamide (CID 1475731) is N-(5-acetyl-6-methyl-2-oxopyran-3-yl)-4-nitrobenzamide.
What is the SMILES notation for N-(5-acetyl-6-methyl-2-oxopyran-3-yl)-4-nitrobenzamide?
The canonical SMILES for N-(5-acetyl-6-methyl-2-oxopyran-3-yl)-4-nitrobenzamide is CC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(=O)oc1C.
What is the InChIKey of N-(5-acetyl-6-methyl-2-oxopyran-3-yl)-4-nitrobenzamide?
The InChIKey is GDHHNKUNAYRGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O6/c1-8(18)12-7-13(15(20)23-9(12)2)16-14(19)10-3-5-11(6-4-10)17(21)22/h3-7H,1-2H3,(H,16,19).
What are the key properties of N-(5-acetyl-6-methyl-2-oxopyran-3-yl)-4-nitrobenzamide?
N-(5-acetyl-6-methyl-2-oxopyran-3-yl)-4-nitrobenzamide has a molecular weight of 316.27 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetyl-6-methyl-2-oxopyran-3-yl)-4-nitrobenzamide is sourced from PubChem (CID 1475731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).