3-[3-(4,5-dihydroimidazol-1-yl)phenyl]propanal

C12H14N2O — CID 117290888

IUPAC3-[3-(4,5-dihydroimidazol-1-yl)phenyl]propanal
SMILESO=CCCc1cccc(N2C=NCC2)c1
InChIInChI=1S/C12H14N2O/c15-8-2-4-11-3-1-5-12(9-11)14-7-6-13-10-14/h1,3,5,8-10H,2,4,6-7H2
InChIKeyUDCWGNKYRAOJOV-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.67
Rot. Bonds4

About 3-[3-(4,5-dihydroimidazol-1-yl)phenyl]propanal

3-[3-(4,5-dihydroimidazol-1-yl)phenyl]propanal (PubChem CID 117290888) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 3-[3-(4,5-dihydroimidazol-1-yl)phenyl]propanal.

Molecular Properties

Compound Name3-[3-(4,5-dihydroimidazol-1-yl)phenyl]propanal
PubChem CID117290888
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name3-[3-(4,5-dihydroimidazol-1-yl)phenyl]propanal
SMILESO=CCCc1cccc(N2C=NCC2)c1
InChIInChI=1S/C12H14N2O/c15-8-2-4-11-3-1-5-12(9-11)14-7-6-13-10-14/h1,3,5,8-10H,2,4,6-7H2
InChIKeyUDCWGNKYRAOJOV-UHFFFAOYSA-N
XLogP1.67
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,5-dihydroimidazol-1-yl)phenyl]propanal?
The IUPAC name of 3-[3-(4,5-dihydroimidazol-1-yl)phenyl]propanal (CID 117290888) is 3-[3-(4,5-dihydroimidazol-1-yl)phenyl]propanal.
What is the SMILES notation for 3-[3-(4,5-dihydroimidazol-1-yl)phenyl]propanal?
The canonical SMILES for 3-[3-(4,5-dihydroimidazol-1-yl)phenyl]propanal is O=CCCc1cccc(N2C=NCC2)c1.
What is the InChIKey of 3-[3-(4,5-dihydroimidazol-1-yl)phenyl]propanal?
The InChIKey is UDCWGNKYRAOJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c15-8-2-4-11-3-1-5-12(9-11)14-7-6-13-10-14/h1,3,5,8-10H,2,4,6-7H2.
What are the key properties of 3-[3-(4,5-dihydroimidazol-1-yl)phenyl]propanal?
3-[3-(4,5-dihydroimidazol-1-yl)phenyl]propanal has a molecular weight of 202.26 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4,5-dihydroimidazol-1-yl)phenyl]propanal is sourced from PubChem (CID 117290888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).