4-[5-(imidazol-1-ylmethyl)-2-pyridinyl]benzaldehyde

C16H13N3O — CID 70683111

IUPAC4-[5-(imidazol-1-ylmethyl)-2-pyridinyl]benzaldehyde
SMILESO=Cc1ccc(-c2ccc(Cn3ccnc3)cn2)cc1
InChIInChI=1S/C16H13N3O/c20-11-13-1-4-15(5-2-13)16-6-3-14(9-18-16)10-19-8-7-17-12-19/h1-9,11-12H,10H2
InChIKeyKJHHDVVQRSCQFR-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.81
Rot. Bonds4

About 4-[5-(imidazol-1-ylmethyl)-2-pyridinyl]benzaldehyde

4-[5-(imidazol-1-ylmethyl)-2-pyridinyl]benzaldehyde (PubChem CID 70683111) has the molecular formula C16H13N3O and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-[5-(imidazol-1-ylmethyl)-2-pyridinyl]benzaldehyde.

Molecular Properties

Compound Name4-[5-(imidazol-1-ylmethyl)-2-pyridinyl]benzaldehyde
PubChem CID70683111
Molecular FormulaC16H13N3O
Molecular Weight263.30 g/mol
Exact Mass263.11
IUPAC Name4-[5-(imidazol-1-ylmethyl)-2-pyridinyl]benzaldehyde
SMILESO=Cc1ccc(-c2ccc(Cn3ccnc3)cn2)cc1
InChIInChI=1S/C16H13N3O/c20-11-13-1-4-15(5-2-13)16-6-3-14(9-18-16)10-19-8-7-17-12-19/h1-9,11-12H,10H2
InChIKeyKJHHDVVQRSCQFR-UHFFFAOYSA-N
XLogP2.81
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(imidazol-1-ylmethyl)-2-pyridinyl]benzaldehyde?
The IUPAC name of 4-[5-(imidazol-1-ylmethyl)-2-pyridinyl]benzaldehyde (CID 70683111) is 4-[5-(imidazol-1-ylmethyl)-2-pyridinyl]benzaldehyde.
What is the SMILES notation for 4-[5-(imidazol-1-ylmethyl)-2-pyridinyl]benzaldehyde?
The canonical SMILES for 4-[5-(imidazol-1-ylmethyl)-2-pyridinyl]benzaldehyde is O=Cc1ccc(-c2ccc(Cn3ccnc3)cn2)cc1.
What is the InChIKey of 4-[5-(imidazol-1-ylmethyl)-2-pyridinyl]benzaldehyde?
The InChIKey is KJHHDVVQRSCQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O/c20-11-13-1-4-15(5-2-13)16-6-3-14(9-18-16)10-19-8-7-17-12-19/h1-9,11-12H,10H2.
What are the key properties of 4-[5-(imidazol-1-ylmethyl)-2-pyridinyl]benzaldehyde?
4-[5-(imidazol-1-ylmethyl)-2-pyridinyl]benzaldehyde has a molecular weight of 263.30 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(imidazol-1-ylmethyl)-2-pyridinyl]benzaldehyde is sourced from PubChem (CID 70683111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).