4-acetyl-5-methyl-N-(2-methyl-1-oxopropan-2-yl)cyclopenta-1,3-diene-1-carboxamide

C13H17NO3 — CID 89058533

IUPAC4-acetyl-5-methyl-N-(2-methyl-1-oxopropan-2-yl)cyclopenta-1,3-diene-1-carboxamide
SMILESCC(=O)C1=CC=C(C(=O)NC(C)(C)C=O)C1C
InChIInChI=1S/C13H17NO3/c1-8-10(9(2)16)5-6-11(8)12(17)14-13(3,4)7-15/h5-8H,1-4H3,(H,14,17)
InChIKeySGDYOEFYMBLUHN-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.17
Rot. Bonds4

About 4-acetyl-5-methyl-N-(2-methyl-1-oxopropan-2-yl)cyclopenta-1,3-diene-1-carboxamide

4-acetyl-5-methyl-N-(2-methyl-1-oxopropan-2-yl)cyclopenta-1,3-diene-1-carboxamide (PubChem CID 89058533) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 4-acetyl-5-methyl-N-(2-methyl-1-oxopropan-2-yl)cyclopenta-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name4-acetyl-5-methyl-N-(2-methyl-1-oxopropan-2-yl)cyclopenta-1,3-diene-1-carboxamide
PubChem CID89058533
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name4-acetyl-5-methyl-N-(2-methyl-1-oxopropan-2-yl)cyclopenta-1,3-diene-1-carboxamide
SMILESCC(=O)C1=CC=C(C(=O)NC(C)(C)C=O)C1C
InChIInChI=1S/C13H17NO3/c1-8-10(9(2)16)5-6-11(8)12(17)14-13(3,4)7-15/h5-8H,1-4H3,(H,14,17)
InChIKeySGDYOEFYMBLUHN-UHFFFAOYSA-N
XLogP1.17
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-5-methyl-N-(2-methyl-1-oxopropan-2-yl)cyclopenta-1,3-diene-1-carboxamide?
The IUPAC name of 4-acetyl-5-methyl-N-(2-methyl-1-oxopropan-2-yl)cyclopenta-1,3-diene-1-carboxamide (CID 89058533) is 4-acetyl-5-methyl-N-(2-methyl-1-oxopropan-2-yl)cyclopenta-1,3-diene-1-carboxamide.
What is the SMILES notation for 4-acetyl-5-methyl-N-(2-methyl-1-oxopropan-2-yl)cyclopenta-1,3-diene-1-carboxamide?
The canonical SMILES for 4-acetyl-5-methyl-N-(2-methyl-1-oxopropan-2-yl)cyclopenta-1,3-diene-1-carboxamide is CC(=O)C1=CC=C(C(=O)NC(C)(C)C=O)C1C.
What is the InChIKey of 4-acetyl-5-methyl-N-(2-methyl-1-oxopropan-2-yl)cyclopenta-1,3-diene-1-carboxamide?
The InChIKey is SGDYOEFYMBLUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-8-10(9(2)16)5-6-11(8)12(17)14-13(3,4)7-15/h5-8H,1-4H3,(H,14,17).
What are the key properties of 4-acetyl-5-methyl-N-(2-methyl-1-oxopropan-2-yl)cyclopenta-1,3-diene-1-carboxamide?
4-acetyl-5-methyl-N-(2-methyl-1-oxopropan-2-yl)cyclopenta-1,3-diene-1-carboxamide has a molecular weight of 235.28 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-5-methyl-N-(2-methyl-1-oxopropan-2-yl)cyclopenta-1,3-diene-1-carboxamide is sourced from PubChem (CID 89058533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).