4-methyl-N-(2-oxopropyl)cyclohepta-2,4,6-triene-1-carboxamide

C12H15NO2 — CID 143200548

IUPAC4-methyl-N-(2-oxopropyl)cyclohepta-2,4,6-triene-1-carboxamide
SMILESCC(=O)CNC(=O)C1C=CC=C(C)C=C1
InChIInChI=1S/C12H15NO2/c1-9-4-3-5-11(7-6-9)12(15)13-8-10(2)14/h3-7,11H,8H2,1-2H3,(H,13,15)
InChIKeyMITSSCDYJYJMDQ-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.38
Rot. Bonds3

About 4-methyl-N-(2-oxopropyl)cyclohepta-2,4,6-triene-1-carboxamide

4-methyl-N-(2-oxopropyl)cyclohepta-2,4,6-triene-1-carboxamide (PubChem CID 143200548) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 4-methyl-N-(2-oxopropyl)cyclohepta-2,4,6-triene-1-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(2-oxopropyl)cyclohepta-2,4,6-triene-1-carboxamide
PubChem CID143200548
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name4-methyl-N-(2-oxopropyl)cyclohepta-2,4,6-triene-1-carboxamide
SMILESCC(=O)CNC(=O)C1C=CC=C(C)C=C1
InChIInChI=1S/C12H15NO2/c1-9-4-3-5-11(7-6-9)12(15)13-8-10(2)14/h3-7,11H,8H2,1-2H3,(H,13,15)
InChIKeyMITSSCDYJYJMDQ-UHFFFAOYSA-N
XLogP1.38
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2-oxopropyl)cyclohepta-2,4,6-triene-1-carboxamide?
The IUPAC name of 4-methyl-N-(2-oxopropyl)cyclohepta-2,4,6-triene-1-carboxamide (CID 143200548) is 4-methyl-N-(2-oxopropyl)cyclohepta-2,4,6-triene-1-carboxamide.
What is the SMILES notation for 4-methyl-N-(2-oxopropyl)cyclohepta-2,4,6-triene-1-carboxamide?
The canonical SMILES for 4-methyl-N-(2-oxopropyl)cyclohepta-2,4,6-triene-1-carboxamide is CC(=O)CNC(=O)C1C=CC=C(C)C=C1.
What is the InChIKey of 4-methyl-N-(2-oxopropyl)cyclohepta-2,4,6-triene-1-carboxamide?
The InChIKey is MITSSCDYJYJMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-9-4-3-5-11(7-6-9)12(15)13-8-10(2)14/h3-7,11H,8H2,1-2H3,(H,13,15).
What are the key properties of 4-methyl-N-(2-oxopropyl)cyclohepta-2,4,6-triene-1-carboxamide?
4-methyl-N-(2-oxopropyl)cyclohepta-2,4,6-triene-1-carboxamide has a molecular weight of 205.26 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2-oxopropyl)cyclohepta-2,4,6-triene-1-carboxamide is sourced from PubChem (CID 143200548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).