2-methyl-1-[2-(methylamino)cyclohexa-2,4-dien-1-yl]prop-2-en-1-one

C11H15NO — CID 135128694

IUPAC2-methyl-1-[2-(methylamino)cyclohexa-2,4-dien-1-yl]prop-2-en-1-one
SMILESC=C(C)C(=O)C1CC=CC=C1NC
InChIInChI=1S/C11H15NO/c1-8(2)11(13)9-6-4-5-7-10(9)12-3/h4-5,7,9,12H,1,6H2,2-3H3
InChIKeyHQOAZQFNMLVARL-UHFFFAOYSA-N
MW177.25 g/mol
LogP1.81
Rot. Bonds3

About 2-methyl-1-[2-(methylamino)cyclohexa-2,4-dien-1-yl]prop-2-en-1-one

2-methyl-1-[2-(methylamino)cyclohexa-2,4-dien-1-yl]prop-2-en-1-one (PubChem CID 135128694) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 2-methyl-1-[2-(methylamino)cyclohexa-2,4-dien-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-[2-(methylamino)cyclohexa-2,4-dien-1-yl]prop-2-en-1-one
PubChem CID135128694
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name2-methyl-1-[2-(methylamino)cyclohexa-2,4-dien-1-yl]prop-2-en-1-one
SMILESC=C(C)C(=O)C1CC=CC=C1NC
InChIInChI=1S/C11H15NO/c1-8(2)11(13)9-6-4-5-7-10(9)12-3/h4-5,7,9,12H,1,6H2,2-3H3
InChIKeyHQOAZQFNMLVARL-UHFFFAOYSA-N
XLogP1.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(methylamino)cyclohexa-2,4-dien-1-yl]prop-2-en-1-one?
The IUPAC name of 2-methyl-1-[2-(methylamino)cyclohexa-2,4-dien-1-yl]prop-2-en-1-one (CID 135128694) is 2-methyl-1-[2-(methylamino)cyclohexa-2,4-dien-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-[2-(methylamino)cyclohexa-2,4-dien-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-methyl-1-[2-(methylamino)cyclohexa-2,4-dien-1-yl]prop-2-en-1-one is C=C(C)C(=O)C1CC=CC=C1NC.
What is the InChIKey of 2-methyl-1-[2-(methylamino)cyclohexa-2,4-dien-1-yl]prop-2-en-1-one?
The InChIKey is HQOAZQFNMLVARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-8(2)11(13)9-6-4-5-7-10(9)12-3/h4-5,7,9,12H,1,6H2,2-3H3.
What are the key properties of 2-methyl-1-[2-(methylamino)cyclohexa-2,4-dien-1-yl]prop-2-en-1-one?
2-methyl-1-[2-(methylamino)cyclohexa-2,4-dien-1-yl]prop-2-en-1-one has a molecular weight of 177.25 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(methylamino)cyclohexa-2,4-dien-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135128694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).