2-methyl-1-(1-methyl-2,5-dihydropyrrol-3-yl)prop-2-en-1-one

C9H13NO — CID 166698482

IUPAC2-methyl-1-(1-methyl-2,5-dihydropyrrol-3-yl)prop-2-en-1-one
SMILESC=C(C)C(=O)C1=CCN(C)C1
InChIInChI=1S/C9H13NO/c1-7(2)9(11)8-4-5-10(3)6-8/h4H,1,5-6H2,2-3H3
InChIKeyLDLRIDKXTCQUDR-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.00
Rot. Bonds2

About 2-methyl-1-(1-methyl-2,5-dihydropyrrol-3-yl)prop-2-en-1-one

2-methyl-1-(1-methyl-2,5-dihydropyrrol-3-yl)prop-2-en-1-one (PubChem CID 166698482) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 2-methyl-1-(1-methyl-2,5-dihydropyrrol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-(1-methyl-2,5-dihydropyrrol-3-yl)prop-2-en-1-one
PubChem CID166698482
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name2-methyl-1-(1-methyl-2,5-dihydropyrrol-3-yl)prop-2-en-1-one
SMILESC=C(C)C(=O)C1=CCN(C)C1
InChIInChI=1S/C9H13NO/c1-7(2)9(11)8-4-5-10(3)6-8/h4H,1,5-6H2,2-3H3
InChIKeyLDLRIDKXTCQUDR-UHFFFAOYSA-N
XLogP1.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 146968
Isoarecolone
CID 146970
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CID 10176226
1-(1-Methyl-1,2,5,6-tetrahydro-3-pyridinyl)ethanone
CID 10975568
1-(1-Methyl-1,2,5,6-tetrahydropyridin-3-yl)butan-1-one
CID 15048512
1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)but-2-yn-1-one
CID 15048515
1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pentan-1-one
CID 15598809
1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)propan-1-one
CID 21757403
1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)butan-1-one
CID 21757449
1-(1-Ethyl-1,2,3,6-tetrahydro-pyridin-4-yl)-ethanone
CID 44335203
1-Methyl-1-(5-methyl-3-oxohex-4-en-1-yl)piperidin-1-ium iodide
CID 3024589
4-Acetyl-1,1-dimethyl-1,2,3,6-tetrahydro-pyridinium; iodide
CID 146969

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-methyl-2,5-dihydropyrrol-3-yl)prop-2-en-1-one?
The IUPAC name of 2-methyl-1-(1-methyl-2,5-dihydropyrrol-3-yl)prop-2-en-1-one (CID 166698482) is 2-methyl-1-(1-methyl-2,5-dihydropyrrol-3-yl)prop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-(1-methyl-2,5-dihydropyrrol-3-yl)prop-2-en-1-one?
The canonical SMILES for 2-methyl-1-(1-methyl-2,5-dihydropyrrol-3-yl)prop-2-en-1-one is C=C(C)C(=O)C1=CCN(C)C1.
What is the InChIKey of 2-methyl-1-(1-methyl-2,5-dihydropyrrol-3-yl)prop-2-en-1-one?
The InChIKey is LDLRIDKXTCQUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-7(2)9(11)8-4-5-10(3)6-8/h4H,1,5-6H2,2-3H3.
What are the key properties of 2-methyl-1-(1-methyl-2,5-dihydropyrrol-3-yl)prop-2-en-1-one?
2-methyl-1-(1-methyl-2,5-dihydropyrrol-3-yl)prop-2-en-1-one has a molecular weight of 151.21 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-methyl-2,5-dihydropyrrol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 166698482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).