N-[4-[2-(2-methyl-6-oxopyran-4-yl)ethynyl]phenyl]acetamide

C16H13NO3 — CID 12036012

IUPACN-[4-[2-(2-methyl-6-oxopyran-4-yl)ethynyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C#Cc2cc(C)oc(=O)c2)cc1
InChIInChI=1S/C16H13NO3/c1-11-9-14(10-16(19)20-11)4-3-13-5-7-15(8-6-13)17-12(2)18/h5-10H,1-2H3,(H,17,18)
InChIKeyNMCOHWJKXCIHGP-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.31
Rot. Bonds1

About N-[4-[2-(2-methyl-6-oxopyran-4-yl)ethynyl]phenyl]acetamide

N-[4-[2-(2-methyl-6-oxopyran-4-yl)ethynyl]phenyl]acetamide (PubChem CID 12036012) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is N-[4-[2-(2-methyl-6-oxopyran-4-yl)ethynyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(2-methyl-6-oxopyran-4-yl)ethynyl]phenyl]acetamide
PubChem CID12036012
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC NameN-[4-[2-(2-methyl-6-oxopyran-4-yl)ethynyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C#Cc2cc(C)oc(=O)c2)cc1
InChIInChI=1S/C16H13NO3/c1-11-9-14(10-16(19)20-11)4-3-13-5-7-15(8-6-13)17-12(2)18/h5-10H,1-2H3,(H,17,18)
InChIKeyNMCOHWJKXCIHGP-UHFFFAOYSA-N
XLogP2.31
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-methyl-6-oxopyran-4-yl)ethynyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-(2-methyl-6-oxopyran-4-yl)ethynyl]phenyl]acetamide (CID 12036012) is N-[4-[2-(2-methyl-6-oxopyran-4-yl)ethynyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-(2-methyl-6-oxopyran-4-yl)ethynyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-(2-methyl-6-oxopyran-4-yl)ethynyl]phenyl]acetamide is CC(=O)Nc1ccc(C#Cc2cc(C)oc(=O)c2)cc1.
What is the InChIKey of N-[4-[2-(2-methyl-6-oxopyran-4-yl)ethynyl]phenyl]acetamide?
The InChIKey is NMCOHWJKXCIHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c1-11-9-14(10-16(19)20-11)4-3-13-5-7-15(8-6-13)17-12(2)18/h5-10H,1-2H3,(H,17,18).
What are the key properties of N-[4-[2-(2-methyl-6-oxopyran-4-yl)ethynyl]phenyl]acetamide?
N-[4-[2-(2-methyl-6-oxopyran-4-yl)ethynyl]phenyl]acetamide has a molecular weight of 267.28 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2-methyl-6-oxopyran-4-yl)ethynyl]phenyl]acetamide is sourced from PubChem (CID 12036012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).