3-(3-methylpentan-2-yl)imidazole-4-carbaldehyde

C10H16N2O — CID 66146373

IUPAC3-(3-methylpentan-2-yl)imidazole-4-carbaldehyde
SMILESCCC(C)C(C)n1cncc1C=O
InChIInChI=1S/C10H16N2O/c1-4-8(2)9(3)12-7-11-5-10(12)6-13/h5-9H,4H2,1-3H3
InChIKeyCXJQACLHHSVRPO-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.30
Rot. Bonds4

About 3-(3-methylpentan-2-yl)imidazole-4-carbaldehyde

3-(3-methylpentan-2-yl)imidazole-4-carbaldehyde (PubChem CID 66146373) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-(3-methylpentan-2-yl)imidazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(3-methylpentan-2-yl)imidazole-4-carbaldehyde
PubChem CID66146373
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name3-(3-methylpentan-2-yl)imidazole-4-carbaldehyde
SMILESCCC(C)C(C)n1cncc1C=O
InChIInChI=1S/C10H16N2O/c1-4-8(2)9(3)12-7-11-5-10(12)6-13/h5-9H,4H2,1-3H3
InChIKeyCXJQACLHHSVRPO-UHFFFAOYSA-N
XLogP2.30
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.30
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-methylpentan-2-yl)imidazole-4-carbaldehyde?
The IUPAC name of 3-(3-methylpentan-2-yl)imidazole-4-carbaldehyde (CID 66146373) is 3-(3-methylpentan-2-yl)imidazole-4-carbaldehyde.
What is the SMILES notation for 3-(3-methylpentan-2-yl)imidazole-4-carbaldehyde?
The canonical SMILES for 3-(3-methylpentan-2-yl)imidazole-4-carbaldehyde is CCC(C)C(C)n1cncc1C=O.
What is the InChIKey of 3-(3-methylpentan-2-yl)imidazole-4-carbaldehyde?
The InChIKey is CXJQACLHHSVRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-4-8(2)9(3)12-7-11-5-10(12)6-13/h5-9H,4H2,1-3H3.
What are the key properties of 3-(3-methylpentan-2-yl)imidazole-4-carbaldehyde?
3-(3-methylpentan-2-yl)imidazole-4-carbaldehyde has a molecular weight of 180.25 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylpentan-2-yl)imidazole-4-carbaldehyde is sourced from PubChem (CID 66146373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).