3-(1H-imidazol-5-yl)benzaldehyde

C10H8N2O — CID 10511388

IUPAC3-(1H-imidazol-5-yl)benzaldehyde
SMILESO=Cc1cccc(-c2cnc[nH]2)c1
InChIInChI=1S/C10H8N2O/c13-6-8-2-1-3-9(4-8)10-5-11-7-12-10/h1-7H,(H,11,12)
InChIKeyNQJNBQWWBXJVPN-UHFFFAOYSA-N
MW172.19 g/mol
LogP1.89
Rot. Bonds2

About 3-(1H-imidazol-5-yl)benzaldehyde

3-(1H-imidazol-5-yl)benzaldehyde (PubChem CID 10511388) has the molecular formula C10H8N2O and a molecular weight of 172.19 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)benzaldehyde.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)benzaldehyde
PubChem CID10511388
Molecular FormulaC10H8N2O
Molecular Weight172.19 g/mol
Exact Mass172.06
IUPAC Name3-(1H-imidazol-5-yl)benzaldehyde
SMILESO=Cc1cccc(-c2cnc[nH]2)c1
InChIInChI=1S/C10H8N2O/c13-6-8-2-1-3-9(4-8)10-5-11-7-12-10/h1-7H,(H,11,12)
InChIKeyNQJNBQWWBXJVPN-UHFFFAOYSA-N
XLogP1.89
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(1H-imidazol-5-yl)benzaldehyde?
The IUPAC name of 3-(1H-imidazol-5-yl)benzaldehyde (CID 10511388) is 3-(1H-imidazol-5-yl)benzaldehyde.
What is the SMILES notation for 3-(1H-imidazol-5-yl)benzaldehyde?
The canonical SMILES for 3-(1H-imidazol-5-yl)benzaldehyde is O=Cc1cccc(-c2cnc[nH]2)c1.
What is the InChIKey of 3-(1H-imidazol-5-yl)benzaldehyde?
The InChIKey is NQJNBQWWBXJVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O/c13-6-8-2-1-3-9(4-8)10-5-11-7-12-10/h1-7H,(H,11,12).
What are the key properties of 3-(1H-imidazol-5-yl)benzaldehyde?
3-(1H-imidazol-5-yl)benzaldehyde has a molecular weight of 172.19 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)benzaldehyde is sourced from PubChem (CID 10511388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).