2,2,2-tris(1-methylimidazol-2-yl)acetaldehyde

C14H16N6O — CID 71676654

IUPAC2,2,2-tris(1-methylimidazol-2-yl)acetaldehyde
SMILESCn1ccnc1C(C=O)(c1nccn1C)c1nccn1C
InChIInChI=1S/C14H16N6O/c1-18-7-4-15-11(18)14(10-21,12-16-5-8-19(12)2)13-17-6-9-20(13)3/h4-10H,1-3H3
InChIKeyHHDMOZGXNGJMOP-UHFFFAOYSA-N
MW284.32 g/mol
LogP0.42
Rot. Bonds4

About 2,2,2-tris(1-methylimidazol-2-yl)acetaldehyde

2,2,2-tris(1-methylimidazol-2-yl)acetaldehyde (PubChem CID 71676654) has the molecular formula C14H16N6O and a molecular weight of 284.32 g/mol. Its IUPAC name is 2,2,2-tris(1-methylimidazol-2-yl)acetaldehyde.

Molecular Properties

Compound Name2,2,2-tris(1-methylimidazol-2-yl)acetaldehyde
PubChem CID71676654
Molecular FormulaC14H16N6O
Molecular Weight284.32 g/mol
Exact Mass284.14
IUPAC Name2,2,2-tris(1-methylimidazol-2-yl)acetaldehyde
SMILESCn1ccnc1C(C=O)(c1nccn1C)c1nccn1C
InChIInChI=1S/C14H16N6O/c1-18-7-4-15-11(18)14(10-21,12-16-5-8-19(12)2)13-17-6-9-20(13)3/h4-10H,1-3H3
InChIKeyHHDMOZGXNGJMOP-UHFFFAOYSA-N
XLogP0.42
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-tris(1-methylimidazol-2-yl)acetaldehyde?
The IUPAC name of 2,2,2-tris(1-methylimidazol-2-yl)acetaldehyde (CID 71676654) is 2,2,2-tris(1-methylimidazol-2-yl)acetaldehyde.
What is the SMILES notation for 2,2,2-tris(1-methylimidazol-2-yl)acetaldehyde?
The canonical SMILES for 2,2,2-tris(1-methylimidazol-2-yl)acetaldehyde is Cn1ccnc1C(C=O)(c1nccn1C)c1nccn1C.
What is the InChIKey of 2,2,2-tris(1-methylimidazol-2-yl)acetaldehyde?
The InChIKey is HHDMOZGXNGJMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O/c1-18-7-4-15-11(18)14(10-21,12-16-5-8-19(12)2)13-17-6-9-20(13)3/h4-10H,1-3H3.
What are the key properties of 2,2,2-tris(1-methylimidazol-2-yl)acetaldehyde?
2,2,2-tris(1-methylimidazol-2-yl)acetaldehyde has a molecular weight of 284.32 g/mol, XLogP of 0.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-tris(1-methylimidazol-2-yl)acetaldehyde is sourced from PubChem (CID 71676654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).