3-(1H-imidazol-2-yl)-2-propoxypropanal

C9H14N2O2 — CID 173264624

IUPAC3-(1H-imidazol-2-yl)-2-propoxypropanal
SMILESCCCOC(C=O)Cc1ncc[nH]1
InChIInChI=1S/C9H14N2O2/c1-2-5-13-8(7-12)6-9-10-3-4-11-9/h3-4,7-8H,2,5-6H2,1H3,(H,10,11)
InChIKeyXVUURTLXXCQSSX-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.95
Rot. Bonds6

About 3-(1H-imidazol-2-yl)-2-propoxypropanal

3-(1H-imidazol-2-yl)-2-propoxypropanal (PubChem CID 173264624) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-(1H-imidazol-2-yl)-2-propoxypropanal.

Molecular Properties

Compound Name3-(1H-imidazol-2-yl)-2-propoxypropanal
PubChem CID173264624
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name3-(1H-imidazol-2-yl)-2-propoxypropanal
SMILESCCCOC(C=O)Cc1ncc[nH]1
InChIInChI=1S/C9H14N2O2/c1-2-5-13-8(7-12)6-9-10-3-4-11-9/h3-4,7-8H,2,5-6H2,1H3,(H,10,11)
InChIKeyXVUURTLXXCQSSX-UHFFFAOYSA-N
XLogP0.95
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-2-(1H-imidazol-2-yl)ethanol
CID 166788426
ethyl 2-amino-3-(1H-imidazol-2-yl)propanoate
CID 18604488
2-(2-methylpropyl)-1H-imidazole;dihydrochloride
CID 170357804
2-(2-bromopropyl)-1H-imidazole
CID 61096377
bis(2-ethyl-1H-imidazole);hydrate
CID 70001211
ethane;2-ethyl-1H-imidazole
CID 144736598
2-ethyl-1H-imidazole;dihydroiodide
CID 175121589
acetic acid;cobalt;bis(2-ethyl-1H-imidazole)
CID 5257802
2-ethyl-1H-imidazole;methanol
CID 176573862
2-butyl-1H-imidazole;hydrochloride
CID 141134528
N-ethyl-1-(1H-imidazol-2-yl)-3-methylbutan-2-amine
CID 43493340
2-(nonoxymethyl)-1H-imidazole
CID 131844206

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-2-yl)-2-propoxypropanal?
The IUPAC name of 3-(1H-imidazol-2-yl)-2-propoxypropanal (CID 173264624) is 3-(1H-imidazol-2-yl)-2-propoxypropanal.
What is the SMILES notation for 3-(1H-imidazol-2-yl)-2-propoxypropanal?
The canonical SMILES for 3-(1H-imidazol-2-yl)-2-propoxypropanal is CCCOC(C=O)Cc1ncc[nH]1.
What is the InChIKey of 3-(1H-imidazol-2-yl)-2-propoxypropanal?
The InChIKey is XVUURTLXXCQSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-2-5-13-8(7-12)6-9-10-3-4-11-9/h3-4,7-8H,2,5-6H2,1H3,(H,10,11).
What are the key properties of 3-(1H-imidazol-2-yl)-2-propoxypropanal?
3-(1H-imidazol-2-yl)-2-propoxypropanal has a molecular weight of 182.22 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-2-yl)-2-propoxypropanal is sourced from PubChem (CID 173264624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).