1-(2-methyl-1H-imidazol-5-yl)prop-2-en-1-one

C7H8N2O — CID 69410566

IUPAC1-(2-methyl-1H-imidazol-5-yl)prop-2-en-1-one
SMILESC=CC(=O)c1cnc(C)[nH]1
InChIInChI=1S/C7H8N2O/c1-3-7(10)6-4-8-5(2)9-6/h3-4H,1H2,2H3,(H,8,9)
InChIKeyBFHMTQVFIJLWEI-UHFFFAOYSA-N
MW136.15 g/mol
LogP1.09
Rot. Bonds2

About 1-(2-methyl-1H-imidazol-5-yl)prop-2-en-1-one

1-(2-methyl-1H-imidazol-5-yl)prop-2-en-1-one (PubChem CID 69410566) has the molecular formula C7H8N2O and a molecular weight of 136.15 g/mol. Its IUPAC name is 1-(2-methyl-1H-imidazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2-methyl-1H-imidazol-5-yl)prop-2-en-1-one
PubChem CID69410566
Molecular FormulaC7H8N2O
Molecular Weight136.15 g/mol
Exact Mass136.06
IUPAC Name1-(2-methyl-1H-imidazol-5-yl)prop-2-en-1-one
SMILESC=CC(=O)c1cnc(C)[nH]1
InChIInChI=1S/C7H8N2O/c1-3-7(10)6-4-8-5(2)9-6/h3-4H,1H2,2H3,(H,8,9)
InChIKeyBFHMTQVFIJLWEI-UHFFFAOYSA-N
XLogP1.09
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 51.09
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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Related Compounds

2-methyl-1H-imidazole-5-carboxylic acid;dihydrate
CID 69419539
ethane;2-methyl-N-phenyl-1H-imidazole-5-carboxamide;prop-1-ene
CID 145236720
(3E,4E)-3-but-3-en-2-ylidene-4-[1-(2-methyl-1H-imidazol-5-yl)prop-2-enylidene]pyridine;ethane
CID 144563099
2,5-dimethyl-1H-imidazole;urea
CID 172859252
(1E,3Z)-5-methyl-2-(2-methyl-1H-imidazol-5-yl)hexa-1,3-diene-1-thiol
CID 138496324
N-(2-hydroxypropyl)-2-methyl-1H-imidazole-5-carboxamide
CID 110467419
[2,5-dimethyl-4-(2-methyl-1H-imidazole-5-carbonyl)piperazin-1-yl]-(4-ethenylphenyl)methanone
CID 166372629
ethoxycarbonyloxymethyl 2-methyl-1H-imidazole-5-carboxylate
CID 140986340
2-methyl-N-(2H-tetrazol-5-yl)-1H-imidazole-5-carboxamide
CID 139628196
2-methyl-6-oxo-N-prop-2-enyl-1H-pyrimidine-5-carboxamide
CID 110848195
1-(2,5-dimethyl-1H-pyrrol-3-yl)prop-2-en-1-one
CID 83635361
[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-(2-methyl-1H-imidazol-5-yl)methanone
CID 119060084

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1H-imidazol-5-yl)prop-2-en-1-one?
The IUPAC name of 1-(2-methyl-1H-imidazol-5-yl)prop-2-en-1-one (CID 69410566) is 1-(2-methyl-1H-imidazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(2-methyl-1H-imidazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-(2-methyl-1H-imidazol-5-yl)prop-2-en-1-one is C=CC(=O)c1cnc(C)[nH]1.
What is the InChIKey of 1-(2-methyl-1H-imidazol-5-yl)prop-2-en-1-one?
The InChIKey is BFHMTQVFIJLWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O/c1-3-7(10)6-4-8-5(2)9-6/h3-4H,1H2,2H3,(H,8,9).
What are the key properties of 1-(2-methyl-1H-imidazol-5-yl)prop-2-en-1-one?
1-(2-methyl-1H-imidazol-5-yl)prop-2-en-1-one has a molecular weight of 136.15 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1H-imidazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69410566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).