3-(1-methylimidazol-2-yl)prop-2-enal

C7H8N2O — CID 131852628

IUPAC3-(1-methylimidazol-2-yl)prop-2-enal
SMILESCn1ccnc1C=CC=O
InChIInChI=1S/C7H8N2O/c1-9-5-4-8-7(9)3-2-6-10/h2-6H,1H3
InChIKeyRMBBUEYCQIDUIR-UHFFFAOYSA-N
MW136.15 g/mol
LogP0.63
Rot. Bonds2

About 3-(1-methylimidazol-2-yl)prop-2-enal

3-(1-methylimidazol-2-yl)prop-2-enal (PubChem CID 131852628) has the molecular formula C7H8N2O and a molecular weight of 136.15 g/mol. Its IUPAC name is 3-(1-methylimidazol-2-yl)prop-2-enal.

Molecular Properties

Compound Name3-(1-methylimidazol-2-yl)prop-2-enal
PubChem CID131852628
Molecular FormulaC7H8N2O
Molecular Weight136.15 g/mol
Exact Mass136.06
IUPAC Name3-(1-methylimidazol-2-yl)prop-2-enal
SMILESCn1ccnc1C=CC=O
InChIInChI=1S/C7H8N2O/c1-9-5-4-8-7(9)3-2-6-10/h2-6H,1H3
InChIKeyRMBBUEYCQIDUIR-UHFFFAOYSA-N
XLogP0.63
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-prop-1-enylimidazole;hydroiodide
CID 175574352
(E)-1-hydroxy-4-(1-methylimidazol-2-yl)but-3-en-2-one
CID 134316804
4-(1-methylimidazol-2-yl)but-3-en-1-ol
CID 170475975
4-(1-methylimidazol-2-yl)but-3-ene-1-thiol
CID 170477706
(E)-7-(1-methylimidazol-2-yl)hept-6-ene-2,5-dione
CID 90338930
methyl 4-[(E)-2-(1-methylimidazol-2-yl)ethenyl]benzoate
CID 67046521
2-(3-azidoprop-1-enyl)-1-methylimidazole
CID 169461225
N-[2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylideneamino]propyl]-1-(1-methylimidazol-2-yl)methanimine
CID 101458660
2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-1-methylimidazole
CID 10586958
methyl 3-chloro-4,6-dihydroxy-2-[2-(1-methylimidazol-2-yl)ethenyl]benzoate
CID 123880964
2,2,2-tris(1-methylimidazol-2-yl)acetaldehyde
CID 71676654
ethyl 4-methyl-2-[(E)-2-(1-methylimidazol-2-yl)ethenyl]-1,3-thiazole-5-carboxylate
CID 56825366

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylimidazol-2-yl)prop-2-enal?
The IUPAC name of 3-(1-methylimidazol-2-yl)prop-2-enal (CID 131852628) is 3-(1-methylimidazol-2-yl)prop-2-enal.
What is the SMILES notation for 3-(1-methylimidazol-2-yl)prop-2-enal?
The canonical SMILES for 3-(1-methylimidazol-2-yl)prop-2-enal is Cn1ccnc1C=CC=O.
What is the InChIKey of 3-(1-methylimidazol-2-yl)prop-2-enal?
The InChIKey is RMBBUEYCQIDUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O/c1-9-5-4-8-7(9)3-2-6-10/h2-6H,1H3.
What are the key properties of 3-(1-methylimidazol-2-yl)prop-2-enal?
3-(1-methylimidazol-2-yl)prop-2-enal has a molecular weight of 136.15 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylimidazol-2-yl)prop-2-enal is sourced from PubChem (CID 131852628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).