3-(3-methoxypropyl)imidazole-4-carbaldehyde

C8H12N2O2 — CID 66146994

IUPAC3-(3-methoxypropyl)imidazole-4-carbaldehyde
SMILESCOCCCn1cncc1C=O
InChIInChI=1S/C8H12N2O2/c1-12-4-2-3-10-7-9-5-8(10)6-11/h5-7H,2-4H2,1H3
InChIKeyUWNSZQWLHAHZQH-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.73
Rot. Bonds5

About 3-(3-methoxypropyl)imidazole-4-carbaldehyde

3-(3-methoxypropyl)imidazole-4-carbaldehyde (PubChem CID 66146994) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 3-(3-methoxypropyl)imidazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(3-methoxypropyl)imidazole-4-carbaldehyde
PubChem CID66146994
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name3-(3-methoxypropyl)imidazole-4-carbaldehyde
SMILESCOCCCn1cncc1C=O
InChIInChI=1S/C8H12N2O2/c1-12-4-2-3-10-7-9-5-8(10)6-11/h5-7H,2-4H2,1H3
InChIKeyUWNSZQWLHAHZQH-UHFFFAOYSA-N
XLogP0.73
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)imidazole-4-carbaldehyde?
The IUPAC name of 3-(3-methoxypropyl)imidazole-4-carbaldehyde (CID 66146994) is 3-(3-methoxypropyl)imidazole-4-carbaldehyde.
What is the SMILES notation for 3-(3-methoxypropyl)imidazole-4-carbaldehyde?
The canonical SMILES for 3-(3-methoxypropyl)imidazole-4-carbaldehyde is COCCCn1cncc1C=O.
What is the InChIKey of 3-(3-methoxypropyl)imidazole-4-carbaldehyde?
The InChIKey is UWNSZQWLHAHZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-12-4-2-3-10-7-9-5-8(10)6-11/h5-7H,2-4H2,1H3.
What are the key properties of 3-(3-methoxypropyl)imidazole-4-carbaldehyde?
3-(3-methoxypropyl)imidazole-4-carbaldehyde has a molecular weight of 168.20 g/mol, XLogP of 0.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)imidazole-4-carbaldehyde is sourced from PubChem (CID 66146994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).