2-(1-methoxycyclobutyl)-1H-imidazole-5-carbaldehyde

C9H12N2O2 — CID 116734128

IUPAC2-(1-methoxycyclobutyl)-1H-imidazole-5-carbaldehyde
SMILESCOC1(c2ncc(C=O)[nH]2)CCC1
InChIInChI=1S/C9H12N2O2/c1-13-9(3-2-4-9)8-10-5-7(6-12)11-8/h5-6H,2-4H2,1H3,(H,10,11)
InChIKeyFXAVVBUXDJFXTI-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.25
Rot. Bonds3

About 2-(1-methoxycyclobutyl)-1H-imidazole-5-carbaldehyde

2-(1-methoxycyclobutyl)-1H-imidazole-5-carbaldehyde (PubChem CID 116734128) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 2-(1-methoxycyclobutyl)-1H-imidazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(1-methoxycyclobutyl)-1H-imidazole-5-carbaldehyde
PubChem CID116734128
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name2-(1-methoxycyclobutyl)-1H-imidazole-5-carbaldehyde
SMILESCOC1(c2ncc(C=O)[nH]2)CCC1
InChIInChI=1S/C9H12N2O2/c1-13-9(3-2-4-9)8-10-5-7(6-12)11-8/h5-6H,2-4H2,1H3,(H,10,11)
InChIKeyFXAVVBUXDJFXTI-UHFFFAOYSA-N
XLogP1.25
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.25
H-Bond Donors ≤ 51
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 2-(1-methoxycyclobutyl)-1H-imidazole-5-carbaldehyde?
The IUPAC name of 2-(1-methoxycyclobutyl)-1H-imidazole-5-carbaldehyde (CID 116734128) is 2-(1-methoxycyclobutyl)-1H-imidazole-5-carbaldehyde.
What is the SMILES notation for 2-(1-methoxycyclobutyl)-1H-imidazole-5-carbaldehyde?
The canonical SMILES for 2-(1-methoxycyclobutyl)-1H-imidazole-5-carbaldehyde is COC1(c2ncc(C=O)[nH]2)CCC1.
What is the InChIKey of 2-(1-methoxycyclobutyl)-1H-imidazole-5-carbaldehyde?
The InChIKey is FXAVVBUXDJFXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-13-9(3-2-4-9)8-10-5-7(6-12)11-8/h5-6H,2-4H2,1H3,(H,10,11).
What are the key properties of 2-(1-methoxycyclobutyl)-1H-imidazole-5-carbaldehyde?
2-(1-methoxycyclobutyl)-1H-imidazole-5-carbaldehyde has a molecular weight of 180.21 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxycyclobutyl)-1H-imidazole-5-carbaldehyde is sourced from PubChem (CID 116734128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).