1-prop-2-ynylimidazole-2-carbaldehyde

C7H6N2O — CID 62222808

IUPAC1-prop-2-ynylimidazole-2-carbaldehyde
SMILESC#CCn1ccnc1C=O
InChIInChI=1S/C7H6N2O/c1-2-4-9-5-3-8-7(9)6-10/h1,3,5-6H,4H2
InChIKeyAHOSJXZFHMJEHE-UHFFFAOYSA-N
MW134.14 g/mol
LogP0.33
Rot. Bonds2

About 1-prop-2-ynylimidazole-2-carbaldehyde

1-prop-2-ynylimidazole-2-carbaldehyde (PubChem CID 62222808) has the molecular formula C7H6N2O and a molecular weight of 134.14 g/mol. Its IUPAC name is 1-prop-2-ynylimidazole-2-carbaldehyde.

Molecular Properties

Compound Name1-prop-2-ynylimidazole-2-carbaldehyde
PubChem CID62222808
Molecular FormulaC7H6N2O
Molecular Weight134.14 g/mol
Exact Mass134.05
IUPAC Name1-prop-2-ynylimidazole-2-carbaldehyde
SMILESC#CCn1ccnc1C=O
InChIInChI=1S/C7H6N2O/c1-2-4-9-5-3-8-7(9)6-10/h1,3,5-6H,4H2
InChIKeyAHOSJXZFHMJEHE-UHFFFAOYSA-N
XLogP0.33
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.14
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-ynylimidazole-2-carbaldehyde?
The IUPAC name of 1-prop-2-ynylimidazole-2-carbaldehyde (CID 62222808) is 1-prop-2-ynylimidazole-2-carbaldehyde.
What is the SMILES notation for 1-prop-2-ynylimidazole-2-carbaldehyde?
The canonical SMILES for 1-prop-2-ynylimidazole-2-carbaldehyde is C#CCn1ccnc1C=O.
What is the InChIKey of 1-prop-2-ynylimidazole-2-carbaldehyde?
The InChIKey is AHOSJXZFHMJEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O/c1-2-4-9-5-3-8-7(9)6-10/h1,3,5-6H,4H2.
What are the key properties of 1-prop-2-ynylimidazole-2-carbaldehyde?
1-prop-2-ynylimidazole-2-carbaldehyde has a molecular weight of 134.14 g/mol, XLogP of 0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-ynylimidazole-2-carbaldehyde is sourced from PubChem (CID 62222808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).